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ASINEX-ZINC02273453

 MMsINC code: MMs00267144
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2NC(=O)NC2N1CCCC
InChI:   InChI=1/C8H14N4O2/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-33.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.61547  SlogP: -0.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125285  Sterimol/B1: 2.5443  Sterimol/B2: 4.06489  Sterimol/B3: 4.10416
  Sterimol/B4: 4.90385  Sterimol/L: 11.7118 
 
 Surface and Volume Properties
  Accessible surface: 395.586  Positive charged surface: 289.889  Negative charged surface: 105.697  Volume: 183.125
  Hydrophobic surface: 187.209  Hydrophilic surface: 208.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.