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


CHEMBLOCK-ZINC03672195

 MMsINC code: MMs00540262
Type: Neutral
Formula: C12H13N5O5
SMILES:   O1CCCN(C1)Cn1ncc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChI:   InChI=1/C12H13N5O5/c18-16(19)9-4-11-10(12(5-9)17(20)21)6-13-15(11)7-14-2-1-3-22-8-14/h4-6H,1-3,7-8H2

Download   format file 
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)=82.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.266 g/mol  logS: -2.94421  SlogP: 1.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942712  Sterimol/B1: 2.75657  Sterimol/B2: 4.33669  Sterimol/B3: 4.54033
  Sterimol/B4: 5.83553  Sterimol/L: 14.3253 
 
 Surface and Volume Properties
  Accessible surface: 489.472  Positive charged surface: 268.826  Negative charged surface: 215.122  Volume: 251.5
  Hydrophobic surface: 281.721  Hydrophilic surface: 207.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.