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NCID-ZINC05081205

 MMsINC code: MMs02437594
Type: Neutral
Formula: C12H14N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C(\CCC=C)/C
InChI:   InChI=1/C12H14N4O4/c1-3-4-5-9(2)13-14-11-7-6-10(15(17)18)8-12(11)16(19)20/h3,6-8,14H,1,4-5H2,2H3/b13-9-

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Potential Energy
Epot(MMFF94)=90.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.268 g/mol  logS: -4.0126  SlogP: 3.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454814  Sterimol/B1: 2.0934  Sterimol/B2: 2.97063  Sterimol/B3: 3.20817
  Sterimol/B4: 8.10778  Sterimol/L: 14.2581 
 
 Surface and Volume Properties
  Accessible surface: 493.982  Positive charged surface: 228.748  Negative charged surface: 265.234  Volume: 248.875
  Hydrophobic surface: 299.115  Hydrophilic surface: 194.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.