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


IBS-ZINC05207131

 MMsINC code: MMs01930332
Type: Neutral
Formula: C18H14N4O3
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1cc([N+](=O)[O-])ccc1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-15-10-14(12-7-4-8-13(9-12)22(24)25)16-17(20-21-18(16)19-15)11-5-2-1-3-6-11/h1-9,14H,10H2,(H2,19,20,21,23)/t14-/m1/s1

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)=106.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -5.22793  SlogP: 3.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190934  Sterimol/B1: 2.92973  Sterimol/B2: 3.03753  Sterimol/B3: 5.17676
  Sterimol/B4: 6.63024  Sterimol/L: 12.658 
 
 Surface and Volume Properties
  Accessible surface: 497.531  Positive charged surface: 262.485  Negative charged surface: 235.047  Volume: 294.25
  Hydrophobic surface: 289.1  Hydrophilic surface: 208.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.