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PUBCHEM-ZINC04598781

 MMsINC code: MMs03139636
Type: Neutral
Formula: C14H10ClN3
SMILES:   Clc1ccc(cc1)\C=N\c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H10ClN3/c15-12-3-1-10(2-4-12)8-16-13-5-6-14-11(7-13)9-17-18-14/h1-9H,(H,17,18)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.708 g/mol  logS: -4.32663  SlogP: 3.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231601  Sterimol/B1: 2.097  Sterimol/B2: 2.8123  Sterimol/B3: 3.31726
  Sterimol/B4: 5.19307  Sterimol/L: 16.52 
 
 Surface and Volume Properties
  Accessible surface: 483.785  Positive charged surface: 249.403  Negative charged surface: 227.613  Volume: 237.625
  Hydrophobic surface: 407.156  Hydrophilic surface: 76.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.