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CHEMBRIDGE-ZINC00200727

 MMsINC code: MMs00595150
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-/m1/s1

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Potential Energy
Epot(MMFF94)=18.4711 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: 0.130772  Sterimol/B1: 2.36569  Sterimol/B2: 4.56919  Sterimol/B3: 5.46201
  Sterimol/B4: 5.58451  Sterimol/L: 14.9398 
 
 Surface and Volume Properties
  Accessible surface: 501.356  Positive charged surface: 328.898  Negative charged surface: 172.459  Volume: 256.375
  Hydrophobic surface: 385.704  Hydrophilic surface: 115.652
 
 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.