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ENAMINE-ZINC03887436

 MMsINC code: MMs01528612
Type: Neutral
Formula: C12H10FN3O2
SMILES:   Fc1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
InChI:   InChI=1/C12H10FN3O2/c13-8-1-3-9(4-2-8)15-12-6-5-10(16(17)18)7-11(12)14/h1-7,15H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.229 g/mol  logS: -3.81129  SlogP: 3.0597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424059  Sterimol/B1: 2.097  Sterimol/B2: 3.55444  Sterimol/B3: 3.92811
  Sterimol/B4: 5.18556  Sterimol/L: 14.0247 
 
 Surface and Volume Properties
  Accessible surface: 428.015  Positive charged surface: 203.876  Negative charged surface: 224.139  Volume: 212.625
  Hydrophobic surface: 282.341  Hydrophilic surface: 145.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.