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PUBCHEM-ZINC06567488

 MMsINC code: MMs03801473
Type: Neutral
Formula: C10H4ClN5
SMILES:   Clc1cc2N=Nc3n(ncc3C#N)-c2cc1
InChI:   InChI=1/C10H4ClN5/c11-7-1-2-9-8(3-7)14-15-10-6(4-12)5-13-16(9)10/h1-3,5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.63 g/mol  logS: -3.18257  SlogP: 3.12618  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.29707e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09931  Sterimol/B3: 2.77245
  Sterimol/B4: 5.01609  Sterimol/L: 14.0914 
 
 Surface and Volume Properties
  Accessible surface: 395.977  Positive charged surface: 154.292  Negative charged surface: 241.685  Volume: 190.125
  Hydrophobic surface: 298.002  Hydrophilic surface: 97.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.