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ASINEX-ZINC02294225

 MMsINC code: MMs00267961
Type: Neutral
Formula: C16H19N3O2
SMILES:   O=C1NC(=NC2=C1C(Cc1c2cccc1)(C)C)NCCO
InChI:   InChI=1/C16H19N3O2/c1-16(2)9-10-5-3-4-6-11(10)13-12(16)14(21)19-15(18-13)17-7-8-20/h3-6,20H,7-9H2,1-2H3,(H2,17,18,19,21)

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Potential Energy
Epot(MMFF94)=33.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.79125  SlogP: 1.04767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641156  Sterimol/B1: 2.49304  Sterimol/B2: 2.83312  Sterimol/B3: 4.07682
  Sterimol/B4: 8.76986  Sterimol/L: 13.8808 
 
 Surface and Volume Properties
  Accessible surface: 510.185  Positive charged surface: 359.208  Negative charged surface: 150.977  Volume: 274.25
  Hydrophobic surface: 335.992  Hydrophilic surface: 174.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.