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ACDBLOCKS-ZINC02582708

 MMsINC code: MMs00001137
Type: Neutral
Formula: C9H6N2O4
SMILES:   OC(=O)c1[nH]c2cc([N+](=O)[O-])ccc2c1
InChI:   InChI=1/C9H6N2O4/c12-9(13)8-3-5-1-2-6(11(14)15)4-7(5)10-8/h1-4,10H,(H,12,13)

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Potential Energy
Epot(MMFF94)=31.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -2.58733  SlogP: 1.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08785e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09842  Sterimol/B3: 2.56361
  Sterimol/B4: 5.67191  Sterimol/L: 13.0274 
 
 Surface and Volume Properties
  Accessible surface: 375.503  Positive charged surface: 156.693  Negative charged surface: 212.7  Volume: 167.5
  Hydrophobic surface: 163.414  Hydrophilic surface: 212.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00001138
ACDBLOCKS-ZINC02582708