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NCID-ZINC05759032

 MMsINC code: MMs02495173
Type: Neutral
Formula: C12H10FN3O
SMILES:   Fc1ccc(NN=[N+]([O-])c2ccccc2)cc1
InChI:   InChI=1/C12H10FN3O/c13-10-6-8-11(9-7-10)14-15-16(17)12-4-2-1-3-5-12/h1-9,14H/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.23 g/mol  logS: -3.60324  SlogP: 3.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311785  Sterimol/B1: 2.49318  Sterimol/B2: 2.55875  Sterimol/B3: 3.04508
  Sterimol/B4: 6.32167  Sterimol/L: 14.2468 
 
 Surface and Volume Properties
  Accessible surface: 437.239  Positive charged surface: 185.901  Negative charged surface: 251.338  Volume: 210.5
  Hydrophobic surface: 374.702  Hydrophilic surface: 62.537
 
 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.