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PUBCHEM-ZINC05063744

 MMsINC code: MMs03195848
Type: Neutral
Formula: C10H12FN3O2
SMILES:   Fc1cc([N+](=O)[O-])c(N)cc1N1CCCC1
InChI:   InChI=1/C10H12FN3O2/c11-7-5-10(14(15)16)8(12)6-9(7)13-3-1-2-4-13/h5-6H,1-4,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.223 g/mol  logS: -2.67076  SlogP: 1.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104654  Sterimol/B1: 3.32105  Sterimol/B2: 3.42422  Sterimol/B3: 3.56418
  Sterimol/B4: 5.11967  Sterimol/L: 12.3379 
 
 Surface and Volume Properties
  Accessible surface: 406.655  Positive charged surface: 245.904  Negative charged surface: 160.751  Volume: 195.625
  Hydrophobic surface: 261.347  Hydrophilic surface: 145.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.