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ENAMINE-ZINC03447323

 MMsINC code: MMs01448276
Type: Neutral
Formula: C13H9ClFN3O2
SMILES:   Clc1n(nc(C)c1C(OCC#N)=O)-c1ccc(F)cc1
InChI:   InChI=1/C13H9ClFN3O2/c1-8-11(13(19)20-7-6-16)12(14)18(17-8)10-4-2-9(15)3-5-10/h2-5H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.685 g/mol  logS: -3.95181  SlogP: 2.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407881  Sterimol/B1: 2.43394  Sterimol/B2: 3.21792  Sterimol/B3: 4.06587
  Sterimol/B4: 6.95961  Sterimol/L: 15.6333 
 
 Surface and Volume Properties
  Accessible surface: 502.4  Positive charged surface: 223.088  Negative charged surface: 279.312  Volume: 248.375
  Hydrophobic surface: 364.355  Hydrophilic surface: 138.045
 
 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.