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NCID-ZINC01563902

 MMsINC code: MMs02225641
Type: Neutral
Formula: C12H11FN2O3
SMILES:   FC1=CN(COCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C12H11FN2O3/c13-10-6-15(12(17)14-11(10)16)8-18-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.229 g/mol  logS: -2.31234  SlogP: 1.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100608  Sterimol/B1: 3.3843  Sterimol/B2: 3.96556  Sterimol/B3: 4.14268
  Sterimol/B4: 4.8265  Sterimol/L: 13.7875 
 
 Surface and Volume Properties
  Accessible surface: 448.635  Positive charged surface: 240.993  Negative charged surface: 207.642  Volume: 219.125
  Hydrophobic surface: 308.87  Hydrophilic surface: 139.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.