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NCID-ZINC01557827

 MMsINC code: MMs02220922
Type: Neutral
Formula: C12H8ClN3
SMILES:   Clc1ccc(cc1)-c1nnn2c1C=CC=C2
InChI:   InChI=1/C12H8ClN3/c13-10-6-4-9(5-7-10)12-11-3-1-2-8-16(11)15-14-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.67 g/mol  logS: -3.41837  SlogP: 3.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249797  Sterimol/B1: 2.11472  Sterimol/B2: 2.51103  Sterimol/B3: 3.06484
  Sterimol/B4: 5.79826  Sterimol/L: 13.9141 
 
 Surface and Volume Properties
  Accessible surface: 416.528  Positive charged surface: 155.266  Negative charged surface: 261.261  Volume: 205.75
  Hydrophobic surface: 365.927  Hydrophilic surface: 50.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.