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PUBCHEM-ZINC06584449

 MMsINC code: MMs03809333
Type: Neutral
Formula: C15H9ClN4
SMILES:   Clc1cc(ccc1)\C=C(/n1nnc2c1cccc2)\C#N
InChI:   InChI=1/C15H9ClN4/c16-12-5-3-4-11(8-12)9-13(10-17)20-15-7-2-1-6-14(15)18-19-20/h1-9H/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.718 g/mol  logS: -4.5016  SlogP: 3.60638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153001  Sterimol/B1: 2.49056  Sterimol/B2: 3.17052  Sterimol/B3: 4.46401
  Sterimol/B4: 4.68205  Sterimol/L: 15.1141 
 
 Surface and Volume Properties
  Accessible surface: 478.375  Positive charged surface: 184.378  Negative charged surface: 293.997  Volume: 253.25
  Hydrophobic surface: 379.808  Hydrophilic surface: 98.567
 
 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.