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NCID-ZINC01672979

 MMsINC code: MMs02308988
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=C1NC(=Nc2n(ncc12)CCO)C
InChI:   InChI=1/C8H10N4O2/c1-5-10-7-6(8(14)11-5)4-9-12(7)2-3-13/h4,13H,2-3H2,1H3,(H,10,11,14)

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Potential Energy
Epot(MMFF94)=20.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -0.63758  SlogP: -0.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680747  Sterimol/B1: 2.25511  Sterimol/B2: 2.6831  Sterimol/B3: 2.78046
  Sterimol/B4: 7.34807  Sterimol/L: 10.8529 
 
 Surface and Volume Properties
  Accessible surface: 389.558  Positive charged surface: 274.926  Negative charged surface: 114.632  Volume: 171.875
  Hydrophobic surface: 232.618  Hydrophilic surface: 156.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.