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KEYORGANICS-ZINC01391629

 MMsINC code: MMs02100083
Type: Neutral
Formula: C8H8N4O
SMILES:   O=C(N)C=1C=Nc2n(nc(c2)C)C=1
InChI:   InChI=1/C8H8N4O/c1-5-2-7-10-3-6(8(9)13)4-12(7)11-5/h2-4H,1H3,(H2,9,13)

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Potential Energy
Epot(MMFF94)=36.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.179 g/mol  logS: -1.20598  SlogP: 0.23362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00801816  Sterimol/B1: 2.09812  Sterimol/B2: 2.51203  Sterimol/B3: 3.33845
  Sterimol/B4: 3.91301  Sterimol/L: 12.6132 
 
 Surface and Volume Properties
  Accessible surface: 357.026  Positive charged surface: 205.215  Negative charged surface: 151.811  Volume: 159.875
  Hydrophobic surface: 197.989  Hydrophilic surface: 159.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.