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NCID-ZINC05080964

 MMsINC code: MMs02437438
Type: Neutral
Formula: C13H10N4O4
SMILES:   OC(=O)c1ccccc1N=NNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H10N4O4/c18-13(19)9-5-1-2-6-10(9)14-16-15-11-7-3-4-8-12(11)17(20)21/h1-8H,(H,14,15)(H,18,19)

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Potential Energy
Epot(MMFF94)=76.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -3.7346  SlogP: 3.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00223297  Sterimol/B1: 2.31433  Sterimol/B2: 2.50865  Sterimol/B3: 3.19562
  Sterimol/B4: 6.49643  Sterimol/L: 14.4871 
 
 Surface and Volume Properties
  Accessible surface: 497.479  Positive charged surface: 225.924  Negative charged surface: 271.555  Volume: 244.75
  Hydrophobic surface: 319.695  Hydrophilic surface: 177.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02437439
NCID-ZINC05080964