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ENAMINE-ZINC02655591

 MMsINC code: MMs01278622
Type: Neutral
Formula: C13H13ClN2O
SMILES:   Clc1n(nc(C)c1C=O)-c1ccc(cc1C)C
InChI:   InChI=1/C13H13ClN2O/c1-8-4-5-12(9(2)6-8)16-13(14)11(7-17)10(3)15-16/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.713 g/mol  logS: -3.53823  SlogP: 3.26346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566327  Sterimol/B1: 3.16877  Sterimol/B2: 3.43815  Sterimol/B3: 4.48585
  Sterimol/B4: 4.50494  Sterimol/L: 13.3924 
 
 Surface and Volume Properties
  Accessible surface: 461.636  Positive charged surface: 243  Negative charged surface: 218.635  Volume: 236.5
  Hydrophobic surface: 398.233  Hydrophilic surface: 63.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.