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ASINEX-ZINC04714584

 MMsINC code: MMs00364198
Type: Neutral
Formula: C9H8N6O4
SMILES:   o1nc(N\N=C\c2cc([N+](=O)[O-])ccc2O)c(n1)N
InChI:   InChI=1/C9H8N6O4/c10-8-9(14-19-13-8)12-11-4-5-3-6(15(17)18)1-2-7(5)16/h1-4,16H,(H2,10,13)(H,12,14)/b11-4+

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Potential Energy
Epot(MMFF94)=81.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.201 g/mol  logS: -2.41776  SlogP: 0.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00184443  Sterimol/B1: 2.12319  Sterimol/B2: 2.16145  Sterimol/B3: 3.40664
  Sterimol/B4: 5.29002  Sterimol/L: 15.4072 
 
 Surface and Volume Properties
  Accessible surface: 454.051  Positive charged surface: 247.163  Negative charged surface: 206.889  Volume: 209.875
  Hydrophobic surface: 134.604  Hydrophilic surface: 319.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.