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NCID-ZINC01583349

 MMsINC code: MMs02240234
Type: Neutral
Formula: C11H8N2O4
SMILES:   O1c2cc([N+](=O)[O-])cc3c2N(C1)C(=O)C=C3C
InChI:   InChI=1/C11H8N2O4/c1-6-2-10(14)12-5-17-9-4-7(13(15)16)3-8(6)11(9)12/h2-4H,5H2,1H3

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Potential Energy
Epot(MMFF94)=59.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.195 g/mol  logS: -3.13455  SlogP: 1.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249823  Sterimol/B1: 2.04837  Sterimol/B2: 2.37738  Sterimol/B3: 2.38206
  Sterimol/B4: 7.79989  Sterimol/L: 11.9044 
 
 Surface and Volume Properties
  Accessible surface: 392.189  Positive charged surface: 194.836  Negative charged surface: 197.353  Volume: 194
  Hydrophobic surface: 234.666  Hydrophilic surface: 157.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.