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ASINEX-ZINC00184461

 MMsINC code: MMs00087361
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1N(C2N(CC)C(=O)NC2N1C)C
InChI:   InChI=1/C8H14N4O2/c1-4-12-6-5(9-7(12)13)10(2)8(14)11(6)3/h5-6H,4H2,1-3H3,(H,9,13)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-18.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: 0.3135  SlogP: -0.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123715  Sterimol/B1: 2.8161  Sterimol/B2: 3.5183  Sterimol/B3: 3.61032
  Sterimol/B4: 5.57821  Sterimol/L: 11.533 
 
 Surface and Volume Properties
  Accessible surface: 388.221  Positive charged surface: 306.362  Negative charged surface: 81.8592  Volume: 187.25
  Hydrophobic surface: 254.23  Hydrophilic surface: 133.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.