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AURORAFEINCHEMIE-ZINC03958115

 MMsINC code: MMs00459409
Type: Neutral
Formula: C10H11N3O4
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1NC(=O)C)C
InChI:   InChI=1/C10H11N3O4/c1-6(14)11-9-4-3-8(13(16)17)5-10(9)12-7(2)15/h3-5H,1-2H3,(H,11,14)(H,12,15)

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Potential Energy
Epot(MMFF94)=75.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -2.59401  SlogP: 1.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266628  Sterimol/B1: 2.39872  Sterimol/B2: 2.53913  Sterimol/B3: 5.12479
  Sterimol/B4: 6.39302  Sterimol/L: 12.3897 
 
 Surface and Volume Properties
  Accessible surface: 435.061  Positive charged surface: 220.402  Negative charged surface: 214.659  Volume: 205.875
  Hydrophobic surface: 265.271  Hydrophilic surface: 169.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.