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IBS-ZINC04320856

 MMsINC code: MMs01884638
Type: Neutral
Formula: C7H6N6O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\Nc1nonc1N
InChI:   InChI=1/C7H6N6O4/c8-6-7(12-17-11-6)10-9-3-4-1-2-5(16-4)13(14)15/h1-3H,(H2,8,11)(H,10,12)/b9-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.163 g/mol  logS: -2.84254  SlogP: 0.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58674e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09927  Sterimol/B3: 2.56463
  Sterimol/B4: 6.31246  Sterimol/L: 14.8687 
 
 Surface and Volume Properties
  Accessible surface: 431.847  Positive charged surface: 216.322  Negative charged surface: 215.525  Volume: 183.5
  Hydrophobic surface: 104.698  Hydrophilic surface: 327.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.