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PUBCHEM-ZINC02568860

 MMsINC code: MMs02902396
Type: Neutral
Formula: C6H4N4O4
SMILES:   o1c(ccc1[N+](=O)[O-])-c1oc(nn1)N
InChI:   InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)

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Potential Energy
Epot(MMFF94)=44.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.122 g/mol  logS: -4.34347  SlogP: 0.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.16226e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09904  Sterimol/B3: 2.53444
  Sterimol/B4: 5.99004  Sterimol/L: 13.0092 
 
 Surface and Volume Properties
  Accessible surface: 362.651  Positive charged surface: 155.338  Negative charged surface: 207.313  Volume: 149.5
  Hydrophobic surface: 87.7485  Hydrophilic surface: 274.9025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.