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PUBCHEM-ZINC05940901

 MMsINC code: MMs03454132
Type: Neutral
Formula: C12H12F2N2O2
SMILES:   FC1(F)CC(OC1CO)n1c2c(cc1)cncc2
InChI:   InChI=1/C12H12F2N2O2/c13-12(14)5-11(18-10(12)7-17)16-4-2-8-6-15-3-1-9(8)16/h1-4,6,10-11,17H,5,7H2/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.236 g/mol  logS: -1.18543  SlogP: 2.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064767  Sterimol/B1: 2.53459  Sterimol/B2: 2.88895  Sterimol/B3: 3.68108
  Sterimol/B4: 5.98134  Sterimol/L: 12.9284 
 
 Surface and Volume Properties
  Accessible surface: 438.481  Positive charged surface: 272.23  Negative charged surface: 160.44  Volume: 218.625
  Hydrophobic surface: 286.16  Hydrophilic surface: 152.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.