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IFLAB-ZINC04158490

 MMsINC code: MMs02022688
Type: Neutral
Formula: C10H5N5O4
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=87.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.181 g/mol  logS: -3.05218  SlogP: 1.10807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00382018  Sterimol/B1: 2.31612  Sterimol/B2: 2.54392  Sterimol/B3: 3.43859
  Sterimol/B4: 6.60987  Sterimol/L: 13.936 
 
 Surface and Volume Properties
  Accessible surface: 449.072  Positive charged surface: 186.011  Negative charged surface: 263.061  Volume: 207.5
  Hydrophobic surface: 108.734  Hydrophilic surface: 340.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02022689
IFLAB-ZINC04158490