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PUBCHEM-ZINC03162963

 MMsINC code: MMs03003718
Type: Neutral
Formula: C10H10N2O4
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C(\[N+](=O)[O-])/CC
InChI:   InChI=1/C10H10N2O4/c1-2-9(11(13)14)7-8-3-5-10(6-4-8)12(15)16/h3-7H,2H2,1H3/b9-7-

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Potential Energy
Epot(MMFF94)=85.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -3.68988  SlogP: 2.6224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540081  Sterimol/B1: 2.66064  Sterimol/B2: 3.41257  Sterimol/B3: 3.47184
  Sterimol/B4: 4.56301  Sterimol/L: 13.8 
 
 Surface and Volume Properties
  Accessible surface: 408.215  Positive charged surface: 180.69  Negative charged surface: 227.525  Volume: 192.5
  Hydrophobic surface: 246.88  Hydrophilic surface: 161.335
 
 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.