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PUBCHEM-ZINC00313456

 MMsINC code: MMs02652666
Type: Neutral
Formula: C11H10Cl2N2
SMILES:   Clc1cc(ccc1Cl)-c1c(n[nH]c1C)C
InChI:   InChI=1/C11H10Cl2N2/c1-6-11(7(2)15-14-6)8-3-4-9(12)10(13)5-8/h3-5H,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.121 g/mol  logS: -4.34266  SlogP: 4.00034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17511  Sterimol/B1: 2.03441  Sterimol/B2: 2.81761  Sterimol/B3: 4.58674
  Sterimol/B4: 7.02576  Sterimol/L: 12.2632 
 
 Surface and Volume Properties
  Accessible surface: 428.758  Positive charged surface: 195.656  Negative charged surface: 233.102  Volume: 213.5
  Hydrophobic surface: 364.2  Hydrophilic surface: 64.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.