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NCID-ZINC05106075

 MMsINC code: MMs02442239
Type: Neutral
Formula: C13H16N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\CCC\C=C\C
InChI:   InChI=1/C13H16N4O4/c1-2-3-4-5-6-9-14-15-12-8-7-11(16(18)19)10-13(12)17(20)21/h2-3,7-10,15H,4-6H2,1H3/b3-2+,14-9+

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Potential Energy
Epot(MMFF94)=83.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.295 g/mol  logS: -4.55206  SlogP: 3.6471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030867  Sterimol/B1: 2.17708  Sterimol/B2: 4.6438  Sterimol/B3: 4.6728
  Sterimol/B4: 4.92844  Sterimol/L: 19.4022 
 
 Surface and Volume Properties
  Accessible surface: 558.572  Positive charged surface: 289.653  Negative charged surface: 268.919  Volume: 267.875
  Hydrophobic surface: 348.174  Hydrophilic surface: 210.398
 
 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.