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KEYORGANICS-ZINC01393363

 MMsINC code: MMs02101335
Type: Neutral
Formula: C13H6Cl2N4
SMILES:   Clc1cc(ccc1Cl)C=1n2ncc(c2N=CC=1)C#N
InChI:   InChI=1/C13H6Cl2N4/c14-10-2-1-8(5-11(10)15)12-3-4-17-13-9(6-16)7-18-19(12)13/h1-5,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.125 g/mol  logS: -4.49065  SlogP: 3.48397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898414  Sterimol/B1: 2.34097  Sterimol/B2: 4.02152  Sterimol/B3: 4.91158
  Sterimol/B4: 5.30407  Sterimol/L: 15.393 
 
 Surface and Volume Properties
  Accessible surface: 480.6  Positive charged surface: 217.805  Negative charged surface: 262.795  Volume: 239.25
  Hydrophobic surface: 348.099  Hydrophilic surface: 132.501
 
 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.