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NCID-ZINC01615663

 MMsINC code: MMs02265272
Type: Neutral
Formula: C12H9ClN4
SMILES:   Clc1ncnc2n(cnc12)C1C=CC=CC=C1
InChI:   InChI=1/C12H9ClN4/c13-11-10-12(15-7-14-11)17(8-16-10)9-5-3-1-2-4-6-9/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.685 g/mol  logS: -4.0778  SlogP: 2.7985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251662  Sterimol/B1: 2.89542  Sterimol/B2: 3.58452  Sterimol/B3: 4.24343
  Sterimol/B4: 5.71069  Sterimol/L: 11.5187 
 
 Surface and Volume Properties
  Accessible surface: 416.516  Positive charged surface: 249.719  Negative charged surface: 166.798  Volume: 217.875
  Hydrophobic surface: 313.777  Hydrophilic surface: 102.739
 
 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.