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NCID-ZINC05544163

 MMsINC code: MMs02473239
Type: Neutral
Formula: C8H8N8O2
SMILES:   O=C1N=C(Nc2ncc(nc12)\C=N/NC(=O)N)N
InChI:   InChI=1/C8H8N8O2/c9-7-14-5-4(6(17)15-7)13-3(1-11-5)2-12-16-8(10)18/h1-2H,(H3,10,16,18)(H3,9,11,14,15,17)/b12-2-

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Potential Energy
Epot(MMFF94)=37.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.206 g/mol  logS: -0.57206  SlogP: -1.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00302404  Sterimol/B1: 2.15704  Sterimol/B2: 2.21688  Sterimol/B3: 2.52091
  Sterimol/B4: 6.78119  Sterimol/L: 13.7325 
 
 Surface and Volume Properties
  Accessible surface: 421.523  Positive charged surface: 298.214  Negative charged surface: 123.309  Volume: 198.25
  Hydrophobic surface: 61.0338  Hydrophilic surface: 360.4892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.