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PUBCHEM-ZINC05847605

 MMsINC code: MMs03414661
Type: Neutral
Formula: C9H11ClN4
SMILES:   Clc1ccccc1NNC=1NCCN=1
InChI:   InChI=1/C9H11ClN4/c10-7-3-1-2-4-8(7)13-14-9-11-5-6-12-9/h1-4,13H,5-6H2,(H2,11,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.668 g/mol  logS: -2.10338  SlogP: 1.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116154  Sterimol/B1: 2.38052  Sterimol/B2: 2.38576  Sterimol/B3: 2.5128
  Sterimol/B4: 6.33931  Sterimol/L: 13.2282 
 
 Surface and Volume Properties
  Accessible surface: 414.356  Positive charged surface: 252.924  Negative charged surface: 161.432  Volume: 191.875
  Hydrophobic surface: 322.686  Hydrophilic surface: 91.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.