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IFLAB-ZINC04158490

 MMsINC code: MMs02022689
Type: Ionized
Formula: C10H4N5O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(NN=C(C#N)C#N)cc1
InChI:   InChI=1/C10H5N5O4/c11-4-7(5-12)13-14-8-2-1-6(10(16)17)3-9(8)15(18)19/h1-3,14H,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=78.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.173 g/mol  logS: -3.31263  SlogP: -0.226632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164955  Sterimol/B1: 2.3256  Sterimol/B2: 2.93358  Sterimol/B3: 3.16422
  Sterimol/B4: 6.74189  Sterimol/L: 13.773 
 
 Surface and Volume Properties
  Accessible surface: 432.167  Positive charged surface: 151.59  Negative charged surface: 280.577  Volume: 206.5
  Hydrophobic surface: 102.468  Hydrophilic surface: 329.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02022688
IFLAB-ZINC04158490