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CHEMBRIDGE-ZINC00459595

 MMsINC code: MMs00622404
Type: Neutral
Formula: C14H10Cl2N4
SMILES:   Clc1cccc(Cl)c1Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C14H10Cl2N4/c15-12-7-4-8-13(16)11(12)9-20-18-14(17-19-20)10-5-2-1-3-6-10/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=63.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.168 g/mol  logS: -5.15161  SlogP: 3.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877232  Sterimol/B1: 3.01281  Sterimol/B2: 3.67439  Sterimol/B3: 4.37962
  Sterimol/B4: 5.41448  Sterimol/L: 14.3488 
 
 Surface and Volume Properties
  Accessible surface: 504.248  Positive charged surface: 214.429  Negative charged surface: 289.819  Volume: 263.25
  Hydrophobic surface: 441.298  Hydrophilic surface: 62.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.