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CHEMDIV-ZINC00533522

 MMsINC code: MMs00854915
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1C)CCC
InChI:   InChI=1/C8H14N4O2/c1-3-4-12-6-5(9-7(13)10-6)11(2)8(12)14/h5-6H,3-4H2,1-2H3,(H2,9,10,13)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=24.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: 0.00574  SlogP: -0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954556  Sterimol/B1: 2.82704  Sterimol/B2: 3.18684  Sterimol/B3: 4.39467
  Sterimol/B4: 5.32784  Sterimol/L: 10.9959 
 
 Surface and Volume Properties
  Accessible surface: 396.178  Positive charged surface: 297.621  Negative charged surface: 98.5567  Volume: 185.375
  Hydrophobic surface: 224.542  Hydrophilic surface: 171.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.