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ENAMINE-ZINC02721252

 MMsINC code: MMs01286271
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCc1nc2c(n1C(C)C)cccc2)CC
InChI:   InChI=1/C14H19N3O/c1-4-14(18)15-9-13-16-11-7-5-6-8-12(11)17(13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=25.8691 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: 0.0941823  Sterimol/B1: 3.02491  Sterimol/B2: 3.9403  Sterimol/B3: 4.84948
  Sterimol/B4: 5.38665  Sterimol/L: 14.9213 
 
 Surface and Volume Properties
  Accessible surface: 498.526  Positive charged surface: 323.364  Negative charged surface: 175.162  Volume: 256.75
  Hydrophobic surface: 364.291  Hydrophilic surface: 134.235
 
 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.