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ENAMINE-ZINC00200880

 MMsINC code: MMs01226775
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-/m1/s1

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Potential Energy
Epot(MMFF94)=27.7955 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: 0.169004  Sterimol/B1: 2.2116  Sterimol/B2: 4.65129  Sterimol/B3: 5.94632
  Sterimol/B4: 6.14946  Sterimol/L: 13.8139 
 
 Surface and Volume Properties
  Accessible surface: 491.733  Positive charged surface: 292.768  Negative charged surface: 198.965  Volume: 252.375
  Hydrophobic surface: 356.261  Hydrophilic surface: 135.472
 
 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.