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CHEMBRIDGE-ZINC02721376

 MMsINC code: MMs00713950
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(NC(C)c1nc2c(n1CC=C)cccc2)CC
InChI:   InChI=1/C15H19N3O/c1-4-10-18-13-9-7-6-8-12(13)17-15(18)11(3)16-14(19)5-2/h4,6-9,11H,1,5,10H2,2-3H3,(H,16,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.70911  SlogP: 3.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100385  Sterimol/B1: 2.36238  Sterimol/B2: 4.90397  Sterimol/B3: 5.01077
  Sterimol/B4: 5.92038  Sterimol/L: 14.9482 
 
 Surface and Volume Properties
  Accessible surface: 514.356  Positive charged surface: 321.994  Negative charged surface: 192.362  Volume: 269.875
  Hydrophobic surface: 364.055  Hydrophilic surface: 150.301
 
 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.