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ASINEX-ZINC02508705

 MMsINC code: MMs00274093
Type: Tautomer
Formula: C8H13Cl2N
SMILES:   Cl\C(=C/CNC\C=C(\Cl)/C)\C
InChI:   InChI=1/C8H13Cl2N/c1-7(9)3-5-11-6-4-8(2)10/h3-4,11H,5-6H2,1-2H3/b7-3-,8-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.105 g/mol  logS: -2.0455  SlogP: 3.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562379  Sterimol/B1: 2.53269  Sterimol/B2: 3.36909  Sterimol/B3: 3.6497
  Sterimol/B4: 4.20883  Sterimol/L: 13.94 
 
 Surface and Volume Properties
  Accessible surface: 421.076  Positive charged surface: 225.744  Negative charged surface: 195.332  Volume: 188.25
  Hydrophobic surface: 368.234  Hydrophilic surface: 52.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00274092
ASINEX-ZINC02508705