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MAYBRIDGE-ZINC04299994

 MMsINC code: MMs02163679
Type: Neutral
Formula: C12H14FN3O4
SMILES:   Fc1cc([N+](=O)[O-])c(NC(=O)C)cc1N1CCOCC1
InChI:   InChI=1/C12H14FN3O4/c1-8(17)14-10-7-11(15-2-4-20-5-3-15)9(13)6-12(10)16(18)19/h6-7H,2-5H2,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.259 g/mol  logS: -2.89843  SlogP: 1.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108928  Sterimol/B1: 2.44341  Sterimol/B2: 3.58942  Sterimol/B3: 3.63193
  Sterimol/B4: 7.93055  Sterimol/L: 12.106 
 
 Surface and Volume Properties
  Accessible surface: 473.456  Positive charged surface: 300.011  Negative charged surface: 173.445  Volume: 239.5
  Hydrophobic surface: 340.555  Hydrophilic surface: 132.901
 
 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.