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AURORAFEINCHEMIE-ZINC03958202

 MMsINC code: MMs00459489
Type: Neutral
Formula: C12H10N2O5
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)C[N+](=O)[O-])cccc2
InChI:   InChI=1/C12H10N2O5/c1-13-8-5-3-2-4-7(8)11(16)10(12(13)17)9(15)6-14(18)19/h2-5,16H,6H2,1H3

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Potential Energy
Epot(MMFF94)=49.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.221 g/mol  logS: -2.88493  SlogP: 0.7779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0165803  Sterimol/B1: 2.07738  Sterimol/B2: 2.46117  Sterimol/B3: 2.51486
  Sterimol/B4: 7.25327  Sterimol/L: 13.9966 
 
 Surface and Volume Properties
  Accessible surface: 424.796  Positive charged surface: 235.587  Negative charged surface: 189.209  Volume: 216.375
  Hydrophobic surface: 264.513  Hydrophilic surface: 160.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.