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SPECS-ZINC02069057

 MMsINC code: MMs03935543
Type: Neutral
Formula: C13H19N3O
SMILES:   O=C1Nc2n(nc(c2C(=C1)C)C)CCCCC
InChI:   InChI=1/C13H19N3O/c1-4-5-6-7-16-13-12(10(3)15-16)9(2)8-11(17)14-13/h8H,4-7H2,1-3H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=41.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -3.05971  SlogP: 3.00352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529412  Sterimol/B1: 2.69278  Sterimol/B2: 3.75327  Sterimol/B3: 4.98225
  Sterimol/B4: 5.55068  Sterimol/L: 15.0258 
 
 Surface and Volume Properties
  Accessible surface: 479.496  Positive charged surface: 318.37  Negative charged surface: 161.126  Volume: 240.75
  Hydrophobic surface: 373.841  Hydrophilic surface: 105.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.