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NCID-ZINC04974924

 MMsINC code: MMs02422985
Type: Neutral
Formula: C15H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C/C=C\c1ccccc1
InChI:   InChI=1/C15H12N4O4/c20-18(21)13-8-9-14(15(11-13)19(22)23)17-16-10-4-7-12-5-2-1-3-6-12/h1-11,17H/b7-4-,16-10-

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Potential Energy
Epot(MMFF94)=156.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.285 g/mol  logS: -5.09319  SlogP: 3.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133672  Sterimol/B1: 2.70043  Sterimol/B2: 2.77381  Sterimol/B3: 2.88074
  Sterimol/B4: 6.3399  Sterimol/L: 17.7107 
 
 Surface and Volume Properties
  Accessible surface: 534.965  Positive charged surface: 219.038  Negative charged surface: 315.927  Volume: 273.625
  Hydrophobic surface: 347.504  Hydrophilic surface: 187.461
 
 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.