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PUBCHEM-ZINC00330450

 MMsINC code: MMs02656487
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=C(Nc1nc(ncc1)NC(=O)C)C
InChI:   InChI=1/C8H10N4O2/c1-5(13)10-7-3-4-9-8(12-7)11-6(2)14/h3-4H,1-2H3,(H2,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-3.20166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -1.61964  SlogP: 0.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135684  Sterimol/B1: 2.40736  Sterimol/B2: 2.46247  Sterimol/B3: 2.52839
  Sterimol/B4: 6.511  Sterimol/L: 12.9444 
 
 Surface and Volume Properties
  Accessible surface: 402.332  Positive charged surface: 273.363  Negative charged surface: 128.968  Volume: 177.5
  Hydrophobic surface: 256.457  Hydrophilic surface: 145.875
 
 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.