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CHEMBRIDGE-ZINC00360566

 MMsINC code: MMs00609848
Type: Neutral
Formula: C9H10ClN5
SMILES:   Clc1cc(ccc1)CNc1nnnn1C
InChI:   InChI=1/C9H10ClN5/c1-15-9(12-13-14-15)11-6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3,(H,11,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.667 g/mol  logS: -2.12986  SlogP: 2.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137491  Sterimol/B1: 1.969  Sterimol/B2: 3.59614  Sterimol/B3: 4.71849
  Sterimol/B4: 5.3183  Sterimol/L: 12.81 
 
 Surface and Volume Properties
  Accessible surface: 428.907  Positive charged surface: 214.327  Negative charged surface: 179.681  Volume: 200.125
  Hydrophobic surface: 355.024  Hydrophilic surface: 73.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.