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PUBCHEM-ZINC06862790

 MMsINC code: MMs03881014
Type: Ionized
Formula: C8H7N5O4-2
SMILES:   O=C([O-])c1nc(cc(NN=C(N)N)c1)C(=O)[O-]
InChI:   InChI=1/C8H9N5O4/c9-8(10)13-12-3-1-4(6(14)15)11-5(2-3)7(16)17/h1-2H,(H,11,12)(H,14,15)(H,16,17)(H4,9,10,13)/p-2

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Potential Energy
Epot(MMFF94)=66.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.175 g/mol  logS: -0.93963  SlogP: -3.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.47378e-05  Sterimol/B1: 2.09866  Sterimol/B2: 2.10699  Sterimol/B3: 3.8764
  Sterimol/B4: 6.77856  Sterimol/L: 13.2065 
 
 Surface and Volume Properties
  Accessible surface: 423.04  Positive charged surface: 216.295  Negative charged surface: 206.745  Volume: 190.625
  Hydrophobic surface: 74.336  Hydrophilic surface: 348.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 4  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: 0
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Parent related molecule:


MMs03881013
PUBCHEM-ZINC06862790