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KEYORGANICS-ZINC01395128

MMsINC code: MMs02102537

Type: Neutral
Formula: C9H8FN3O
SMILES:   Fc1cc(N2C(=NNC2=O)C)ccc1
InChI:   InChI=1/C9H8FN3O/c1-6-11-12-9(14)13(6)8-4-2-3-7(10)5-8/h2-5H,1H3,(H,12,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.181 g/mol  logS: -2.36738  SlogP: 1.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168154  Sterimol/B1: 2.06326  Sterimol/B2: 2.35206  Sterimol/B3: 3.94772
  Sterimol/B4: 6.19634  Sterimol/L: 10.7515 
 
 Surface and Volume Properties
  Accessible surface: 369.282  Positive charged surface: 189.921  Negative charged surface: 179.361  Volume: 168.75
  Hydrophobic surface: 251.215  Hydrophilic surface: 118.067
 
 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.