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KEYORGANICS-ZINC01391649

 MMsINC code: MMs02100097
Type: Neutral
Formula: C13H9ClF2N2O2
SMILES:   Clc1cc(F)c(F)cc1C(Oc1nc(nc(c1)C)C)=O
InChI:   InChI=1/C13H9ClF2N2O2/c1-6-3-12(18-7(2)17-6)20-13(19)8-4-10(15)11(16)5-9(8)14/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.676 g/mol  logS: -4.34299  SlogP: 3.24424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821082  Sterimol/B1: 2.37798  Sterimol/B2: 2.51018  Sterimol/B3: 2.51193
  Sterimol/B4: 6.84934  Sterimol/L: 14.9461 
 
 Surface and Volume Properties
  Accessible surface: 492.357  Positive charged surface: 248.557  Negative charged surface: 243.8  Volume: 242.75
  Hydrophobic surface: 437.342  Hydrophilic surface: 55.015
 
 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.