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NCID-ZINC06004291

 MMsINC code: MMs02515327
Type: Neutral
Formula: C13H10N6O5
SMILES:   O=C(NNc1ccc([N+](=O)[O-])cc1)N=Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N6O5/c20-13(16-14-9-1-5-11(6-2-9)18(21)22)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14H,(H,16,20)/b17-15+

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Potential Energy
Epot(MMFF94)=120.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.26 g/mol  logS: -4.78396  SlogP: 3.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.99344e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.1032  Sterimol/B3: 3.66094
  Sterimol/B4: 6.51988  Sterimol/L: 19.0255 
 
 Surface and Volume Properties
  Accessible surface: 550.364  Positive charged surface: 202.23  Negative charged surface: 348.135  Volume: 266.875
  Hydrophobic surface: 302.066  Hydrophilic surface: 248.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.