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CHEMDIV-ZINC00200976

 MMsINC code: MMs00838403
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCCc1nc2c(n1CC)cccc2)CC
InChI:   InChI=1/C14H19N3O/c1-3-14(18)15-10-9-13-16-11-7-5-6-8-12(11)17(13)4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=26.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.27435  SlogP: 2.39127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638931  Sterimol/B1: 2.23952  Sterimol/B2: 4.38909  Sterimol/B3: 4.42782
  Sterimol/B4: 5.22887  Sterimol/L: 16.3337 
 
 Surface and Volume Properties
  Accessible surface: 506.142  Positive charged surface: 338.959  Negative charged surface: 167.182  Volume: 251.875
  Hydrophobic surface: 387.992  Hydrophilic surface: 118.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.