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PUBCHEM-ZINC05491238

 MMsINC code: MMs03285607
Type: Neutral
Formula: C15H10ClN3O2
SMILES:   Clc1ccc(cc1)-c1[nH]nc(c1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H10ClN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.717 g/mol  logS: -6.1358  SlogP: 4.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.651e-07  Sterimol/B1: 2.09902  Sterimol/B2: 2.1003  Sterimol/B3: 2.68889
  Sterimol/B4: 5.59456  Sterimol/L: 18.1004 
 
 Surface and Volume Properties
  Accessible surface: 510.476  Positive charged surface: 190.294  Negative charged surface: 320.182  Volume: 260
  Hydrophobic surface: 367.77  Hydrophilic surface: 142.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.