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IFLAB-ZINC01882399

 MMsINC code: MMs01987373
Type: Neutral
Formula: C6H5N7O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\n1nnnc1N
InChI:   InChI=1/C6H5N7O3/c7-6-9-10-11-12(6)8-3-4-1-2-5(16-4)13(14)15/h1-3H,(H2,7,9,11)/b8-3+

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Potential Energy
Epot(MMFF94)=65.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.152 g/mol  logS: -2.41229  SlogP: -0.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.15194e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09893  Sterimol/B3: 2.56258
  Sterimol/B4: 6.1628  Sterimol/L: 13.4361 
 
 Surface and Volume Properties
  Accessible surface: 403.471  Positive charged surface: 170.053  Negative charged surface: 200.495  Volume: 168.625
  Hydrophobic surface: 134.042  Hydrophilic surface: 269.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.