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PUBCHEM-ZINC05624890

 MMsINC code: MMs03327429
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C1N2C(C3CC(CN(C3)C(C#N)(C)C)C2)=CC=C1
InChI:   InChI=1/C15H19N3O/c1-15(2,10-16)17-7-11-6-12(9-17)13-4-3-5-14(19)18(13)8-11/h3-5,11-12H,6-9H2,1-2H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=73.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.14509  SlogP: 1.52258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405687  Sterimol/B1: 2.05573  Sterimol/B2: 3.59423  Sterimol/B3: 4.86426
  Sterimol/B4: 6.76729  Sterimol/L: 11.6246 
 
 Surface and Volume Properties
  Accessible surface: 444.658  Positive charged surface: 280.69  Negative charged surface: 163.968  Volume: 256
  Hydrophobic surface: 321.702  Hydrophilic surface: 122.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03327430
PUBCHEM-ZINC05624890