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PUBCHEM-ZINC00401682

 MMsINC code: MMs02675864
Type: Neutral
Formula: C10H8FN3O
SMILES:   Fc1ccccc1NC(=O)c1[nH]ccn1
InChI:   InChI=1/C10H8FN3O/c11-7-3-1-2-4-8(7)14-10(15)9-12-5-6-13-9/h1-6H,(H,12,13)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.192 g/mol  logS: -2.08589  SlogP: 1.8011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098482  Sterimol/B1: 2.14544  Sterimol/B2: 2.49675  Sterimol/B3: 2.56904
  Sterimol/B4: 5.36433  Sterimol/L: 13.6163 
 
 Surface and Volume Properties
  Accessible surface: 392.676  Positive charged surface: 232.053  Negative charged surface: 160.623  Volume: 180.875
  Hydrophobic surface: 286.073  Hydrophilic surface: 106.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.