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MAYBRIDGE-ZINC00154637

 MMsINC code: MMs02142673
Type: Neutral
Formula: C17H15ClN4O
SMILES:   Clc1ccc(NC(=O)Nc2n(nc(c2)C)-c2ccccc2)cc1
InChI:   InChI=1/C17H15ClN4O/c1-12-11-16(22(21-12)15-5-3-2-4-6-15)20-17(23)19-14-9-7-13(18)8-10-14/h2-11H,1H3,(H2,19,20,23)

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Potential Energy
Epot(MMFF94)=93.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.787 g/mol  logS: -4.7649  SlogP: 4.47812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316409  Sterimol/B1: 1.969  Sterimol/B2: 2.75079  Sterimol/B3: 3.01314
  Sterimol/B4: 9.59533  Sterimol/L: 17.4397 
 
 Surface and Volume Properties
  Accessible surface: 580.345  Positive charged surface: 285.667  Negative charged surface: 294.677  Volume: 299.125
  Hydrophobic surface: 522.582  Hydrophilic surface: 57.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.