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PUBCHEM-ZINC01558655

 MMsINC code: MMs02814451
Type: Neutral
Formula: C8H8N4O
SMILES:   O=C(Nc1ncc2nc[nH]c2c1)C
InChI:   InChI=1/C8H8N4O/c1-5(13)12-8-2-6-7(3-9-8)11-4-10-6/h2-4H,1H3,(H,10,11)(H,9,12,13)

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Potential Energy
Epot(MMFF94)=29.9461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.179 g/mol  logS: -1.06715  SlogP: 0.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088566  Sterimol/B1: 2.37033  Sterimol/B2: 2.37614  Sterimol/B3: 3.34875
  Sterimol/B4: 4.47361  Sterimol/L: 12.994 
 
 Surface and Volume Properties
  Accessible surface: 355.392  Positive charged surface: 256.229  Negative charged surface: 99.1623  Volume: 159.75
  Hydrophobic surface: 235.792  Hydrophilic surface: 119.6
 
 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


MMs02814452
PUBCHEM-ZINC01558655