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CHEMBLOCK-ZINC01301186

 MMsINC code: MMs00518135
Type: Neutral
Formula: C10H7FN2O
SMILES:   Fc1cc(ccc1)-c1n[nH]cc1C=O
InChI:   InChI=1/C10H7FN2O/c11-9-3-1-2-7(4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.177 g/mol  logS: -2.51719  SlogP: 2.0283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354341  Sterimol/B1: 2.21052  Sterimol/B2: 2.64424  Sterimol/B3: 2.90661
  Sterimol/B4: 5.46219  Sterimol/L: 11.4741 
 
 Surface and Volume Properties
  Accessible surface: 366.757  Positive charged surface: 180.309  Negative charged surface: 186.447  Volume: 169.5
  Hydrophobic surface: 219.373  Hydrophilic surface: 147.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.