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PUBCHEM-ZINC06567479

 MMsINC code: MMs03801466
Type: Neutral
Formula: C9H5ClN4
SMILES:   Clc1cc2-n3nccc3N=Nc2cc1
InChI:   InChI=1/C9H5ClN4/c10-6-1-2-7-8(5-6)14-9(13-12-7)3-4-11-14/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.62 g/mol  logS: -2.83164  SlogP: 3.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.17256e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09899  Sterimol/B3: 3.89275
  Sterimol/B4: 4.70216  Sterimol/L: 11.1582 
 
 Surface and Volume Properties
  Accessible surface: 362.038  Positive charged surface: 144.554  Negative charged surface: 217.484  Volume: 172.5
  Hydrophobic surface: 344.967  Hydrophilic surface: 17.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.