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ASINEX-ZINC00055154

 MMsINC code: MMs00066267
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1CCN(CC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H15N3O4/c16-12(9-14-4-6-19-7-5-14)13-10-2-1-3-11(8-10)15(17)18/h1-3,8H,4-7,9H2,(H,13,16)

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Potential Energy
Epot(MMFF94)=101.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -2.56657  SlogP: 0.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655781  Sterimol/B1: 2.30729  Sterimol/B2: 2.4868  Sterimol/B3: 4.60133
  Sterimol/B4: 5.39097  Sterimol/L: 16.0283 
 
 Surface and Volume Properties
  Accessible surface: 482.954  Positive charged surface: 313.992  Negative charged surface: 168.962  Volume: 237.5
  Hydrophobic surface: 349.07  Hydrophilic surface: 133.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00066268
ASINEX-ZINC00055154