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NCID-ZINC05065224

 MMsINC code: MMs02436649
Type: Neutral
Formula: C12H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C(/CCC)\C#C
InChI:   InChI=1/C12H12N4O4/c1-3-5-9(4-2)13-14-11-7-6-10(15(17)18)8-12(11)16(19)20/h2,6-8,14H,3,5H2,1H3/b13-9+

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Potential Energy
Epot(MMFF94)=86.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.252 g/mol  logS: -4.76127  SlogP: 2.70421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226447  Sterimol/B1: 2.60082  Sterimol/B2: 3.21571  Sterimol/B3: 3.32357
  Sterimol/B4: 6.84981  Sterimol/L: 15.7066 
 
 Surface and Volume Properties
  Accessible surface: 509.719  Positive charged surface: 221.631  Negative charged surface: 288.088  Volume: 245.5
  Hydrophobic surface: 318.857  Hydrophilic surface: 190.862
 
 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.