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ASINEX-ZINC04832612

 MMsINC code: MMs00375640
Type: Neutral
Formula: C15H8N2O5
SMILES:   Oc1cc([N+](=O)[O-])ccc1N=C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C15H8N2O5/c18-12-7-8(17(21)22)5-6-11(12)16-13-14(19)9-3-1-2-4-10(9)15(13)20/h1-7,18H

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Potential Energy
Epot(MMFF94)=112.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.238 g/mol  logS: -4.8218  SlogP: 2.4521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445427  Sterimol/B1: 2.86154  Sterimol/B2: 3.34121  Sterimol/B3: 3.93641
  Sterimol/B4: 4.90364  Sterimol/L: 15.6071 
 
 Surface and Volume Properties
  Accessible surface: 485.009  Positive charged surface: 217.679  Negative charged surface: 267.33  Volume: 246.625
  Hydrophobic surface: 267.87  Hydrophilic surface: 217.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.