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CHEMBRIDGE-ZINC00116221

 MMsINC code: MMs00589043
Type: Neutral
Formula: C17H15ClN4O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C17H15ClN4O2/c1-9-8-10(2)20-17(19-9)21-16(23)14-11(3)24-22-15(14)12-6-4-5-7-13(12)18/h4-8H,1-3H3,(H,19,20,21,23)

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Potential Energy
Epot(MMFF94)=52.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.786 g/mol  logS: -5.57546  SlogP: 3.96256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217453  Sterimol/B1: 2.18205  Sterimol/B2: 5.84814  Sterimol/B3: 6.58092
  Sterimol/B4: 7.28451  Sterimol/L: 13.7198 
 
 Surface and Volume Properties
  Accessible surface: 593.576  Positive charged surface: 312.828  Negative charged surface: 280.749  Volume: 309
  Hydrophobic surface: 519.95  Hydrophilic surface: 73.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.