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NCID-ZINC01684314

 MMsINC code: MMs02317771
Type: Neutral
Formula: C12H7N5O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])cc2nn(nc12)-c1ccccc1
InChI:   InChI=1/C12H7N5O4/c18-16(19)9-6-10-12(11(7-9)17(20)21)14-15(13-10)8-4-2-1-3-5-8/h1-7H

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Potential Energy
Epot(MMFF94)=92.7033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.219 g/mol  logS: -4.45499  SlogP: 2.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28993e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 4.41395
  Sterimol/B4: 5.35904  Sterimol/L: 15.2644 
 
 Surface and Volume Properties
  Accessible surface: 465.094  Positive charged surface: 165.726  Negative charged surface: 299.368  Volume: 224.75
  Hydrophobic surface: 265.705  Hydrophilic surface: 199.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.