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NCID-ZINC01696721

 MMsINC code: MMs02327442
Type: Neutral
Formula: C10H6N2O5
SMILES:   OC(=O)C(=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1
InChI:   InChI=1/C10H6N2O5/c13-9(10(14)15)7-4-11-8-2-1-5(12(16)17)3-6(7)8/h1-4,11H,(H,14,15)

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Potential Energy
Epot(MMFF94)=67.3241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.167 g/mol  logS: -2.76576  SlogP: 1.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.84239e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09865  Sterimol/B3: 3.94633
  Sterimol/B4: 5.39064  Sterimol/L: 13.2364 
 
 Surface and Volume Properties
  Accessible surface: 398.648  Positive charged surface: 161.957  Negative charged surface: 230.879  Volume: 186
  Hydrophobic surface: 137.337  Hydrophilic surface: 261.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02327443
NCID-ZINC01696721