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PUBCHEM-ZINC05064116

 MMsINC code: MMs03195963
Type: Neutral
Formula: C10H12FN3O3
SMILES:   Fc1cc([N+](=O)[O-])c(N)cc1N1CCOCC1
InChI:   InChI=1/C10H12FN3O3/c11-7-5-10(14(15)16)8(12)6-9(7)13-1-3-17-4-2-13/h5-6H,1-4,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.222 g/mol  logS: -2.40986  SlogP: 1.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127738  Sterimol/B1: 3.37114  Sterimol/B2: 3.53911  Sterimol/B3: 3.66938
  Sterimol/B4: 5.06198  Sterimol/L: 12.4203 
 
 Surface and Volume Properties
  Accessible surface: 415.796  Positive charged surface: 263.248  Negative charged surface: 152.548  Volume: 202.75
  Hydrophobic surface: 265.111  Hydrophilic surface: 150.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.