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PUBCHEM-ZINC02522139

 MMsINC code: MMs02893241
Type: Neutral
Formula: C16H12ClN3O
SMILES:   Clc1ccccc1C(=O)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C16H12ClN3O/c17-14-9-5-4-8-12(14)15(21)13-10-19-20(16(13)18)11-6-2-1-3-7-11/h1-10H,18H2

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Potential Energy
Epot(MMFF94)=104.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.745 g/mol  logS: -4.37803  SlogP: 3.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627068  Sterimol/B1: 3.53169  Sterimol/B2: 3.89636  Sterimol/B3: 4.27388
  Sterimol/B4: 4.33147  Sterimol/L: 16.3512 
 
 Surface and Volume Properties
  Accessible surface: 507.227  Positive charged surface: 242.076  Negative charged surface: 265.151  Volume: 272
  Hydrophobic surface: 430.051  Hydrophilic surface: 77.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.