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PUBCHEM-ZINC02549978

 MMsINC code: MMs02899559
Type: Neutral
Formula: C13H7Cl2N5
SMILES:   Clc1n(cnc1Cl)-c1ccc(NC=C(C#N)C#N)cc1
InChI:   InChI=1/C13H7Cl2N5/c14-12-13(15)20(8-19-12)11-3-1-10(2-4-11)18-7-9(5-16)6-17/h1-4,7-8,18H

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Potential Energy
Epot(MMFF94)=79.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.14 g/mol  logS: -4.63143  SlogP: 3.52207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237446  Sterimol/B1: 2.44424  Sterimol/B2: 3.2202  Sterimol/B3: 3.34021
  Sterimol/B4: 5.92494  Sterimol/L: 16.6196 
 
 Surface and Volume Properties
  Accessible surface: 513.872  Positive charged surface: 192.094  Negative charged surface: 321.778  Volume: 257.875
  Hydrophobic surface: 321.19  Hydrophilic surface: 192.682
 
 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.