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CHEMBRIDGE-ZINC00200726

 MMsINC code: MMs00595149
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NC(C)c1nc2c(n1CC)cccc2)CC
InChI:   InChI=1/C14H19N3O/c1-4-13(18)15-10(3)14-16-11-8-6-7-9-12(11)17(14)5-2/h6-10H,4-5H2,1-3H3,(H,15,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.54009  SlogP: 3.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101181  Sterimol/B1: 2.4727  Sterimol/B2: 4.2473  Sterimol/B3: 4.96373
  Sterimol/B4: 6.02119  Sterimol/L: 14.9675 
 
 Surface and Volume Properties
  Accessible surface: 491.801  Positive charged surface: 323.687  Negative charged surface: 168.113  Volume: 255.5
  Hydrophobic surface: 374.409  Hydrophilic surface: 117.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.