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NCID-ZINC01675818

 MMsINC code: MMs02311102
Type: Neutral
Formula: C10H12N2O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1C(C)(C)C
InChI:   InChI=1/C10H12N2O4/c1-10(2,3)8-5-4-7(11(13)14)6-9(8)12(15)16/h4-6H,1-3H3

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Potential Energy
Epot(MMFF94)=139.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -4.67147  SlogP: 2.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12759  Sterimol/B1: 2.14148  Sterimol/B2: 3.39036  Sterimol/B3: 3.66311
  Sterimol/B4: 6.8225  Sterimol/L: 11.2475 
 
 Surface and Volume Properties
  Accessible surface: 389.503  Positive charged surface: 167.448  Negative charged surface: 222.054  Volume: 193
  Hydrophobic surface: 206.197  Hydrophilic surface: 183.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.