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CHEMBLOCK-ZINC00077230

 MMsINC code: MMs00494214
Type: Neutral
Formula: C7H7FN2O2
SMILES:   FC1=CN(CC=C)C(=O)NC1=O
InChI:   InChI=1/C7H7FN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h2,4H,1,3H2,(H,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.07827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.143 g/mol  logS: -1.19253  SlogP: 0.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103295  Sterimol/B1: 2.36887  Sterimol/B2: 3.47817  Sterimol/B3: 3.53276
  Sterimol/B4: 3.95821  Sterimol/L: 10.8662 
 
 Surface and Volume Properties
  Accessible surface: 337.224  Positive charged surface: 177.235  Negative charged surface: 159.989  Volume: 143.375
  Hydrophobic surface: 159.322  Hydrophilic surface: 177.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.