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CHEMBRIDGE-ZINC04826537

 MMsINC code: MMs00794121
Type: Neutral
Formula: C15H11ClN4O2
SMILES:   Clc1ccc(cc1)-c1cnn(c1N)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11ClN4O2/c16-11-3-1-10(2-4-11)14-9-18-19(15(14)17)12-5-7-13(8-6-12)20(21)22/h1-9H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.732 g/mol  logS: -5.52183  SlogP: 3.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448548  Sterimol/B1: 2.2194  Sterimol/B2: 3.70025  Sterimol/B3: 4.11329
  Sterimol/B4: 4.25479  Sterimol/L: 17.9796 
 
 Surface and Volume Properties
  Accessible surface: 520.033  Positive charged surface: 216.374  Negative charged surface: 303.66  Volume: 273.125
  Hydrophobic surface: 389.011  Hydrophilic surface: 131.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.