logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01559442

 MMsINC code: MMs02222205
Type: Neutral
Formula: C26H17N5O5
SMILES:   O=C1N(C(=O)c2c1cccc2)c1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(Nc2
ccncc2)cc1
InChI:   InChI=1/C26H17N5O5/c32-24(29-17-7-5-16(6-8-17)28-18-11-13-27-14-12-18)22-10-9-19(15-23(22)31(35)36)30-25(33)20-3-1-2-4-21(20)26(30)34/h1-15H,(H,27,28)(H,29,32)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=171.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.452 g/mol  logS: -6.88099  SlogP: 4.7863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213727  Sterimol/B1: 3.65404  Sterimol/B2: 4.09575  Sterimol/B3: 4.13871
  Sterimol/B4: 6.1307  Sterimol/L: 24.1202 
 
 Surface and Volume Properties
  Accessible surface: 736.341  Positive charged surface: 401.128  Negative charged surface: 335.213  Volume: 418.75
  Hydrophobic surface: 531.655  Hydrophilic surface: 204.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.