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PUBCHEM-ZINC02508434

 MMsINC code: MMs02890779
Type: Neutral
Formula: C15H11ClN4O2
SMILES:   Clc1cc(ccc1)-c1cnn(c1N)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11ClN4O2/c16-11-4-1-3-10(7-11)14-9-18-19(15(14)17)12-5-2-6-13(8-12)20(21)22/h1-9H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.996 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: 0.0588784  Sterimol/B1: 2.3917  Sterimol/B2: 3.88583  Sterimol/B3: 4.59107
  Sterimol/B4: 5.25567  Sterimol/L: 16.5317 
 
 Surface and Volume Properties
  Accessible surface: 523.269  Positive charged surface: 214.794  Negative charged surface: 308.474  Volume: 269.625
  Hydrophobic surface: 390.422  Hydrophilic surface: 132.847
 
 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.