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ENAMINE-ZINC02646921

 MMsINC code: MMs01272789
Type: Neutral
Formula: C15H11ClFN3O2
SMILES:   Clc1n(nc(C)c1\C=C(/C#N)\C(OC)=O)-c1ccc(F)cc1
InChI:   InChI=1/C15H11ClFN3O2/c1-9-13(7-10(8-18)15(21)22-2)14(16)20(19-9)12-5-3-11(17)4-6-12/h3-7H,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.723 g/mol  logS: -4.46722  SlogP: 3.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050042  Sterimol/B1: 2.13177  Sterimol/B2: 2.96136  Sterimol/B3: 3.87478
  Sterimol/B4: 7.64357  Sterimol/L: 16.1947 
 
 Surface and Volume Properties
  Accessible surface: 529.561  Positive charged surface: 277.282  Negative charged surface: 252.278  Volume: 275.375
  Hydrophobic surface: 425.489  Hydrophilic surface: 104.072
 
 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.