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ENAMINE-ZINC00200879

 MMsINC code: MMs01226774
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(NC(C)c1nc2c(n1CC=C)cccc2)C
InChI:   InChI=1/C14H17N3O/c1-4-9-17-13-8-6-5-7-12(13)16-14(17)10(2)15-11(3)18/h4-8,10H,1,9H2,2-3H3,(H,15,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.50734  SlogP: 2.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119675  Sterimol/B1: 2.13044  Sterimol/B2: 4.83667  Sterimol/B3: 5.26781
  Sterimol/B4: 5.99897  Sterimol/L: 13.7974 
 
 Surface and Volume Properties
  Accessible surface: 488.778  Positive charged surface: 285.686  Negative charged surface: 203.092  Volume: 252.625
  Hydrophobic surface: 345.611  Hydrophilic surface: 143.167
 
 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.