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ENAMINE-ZINC00200813

 MMsINC code: MMs01226763
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NC(C)c1nc2c(n1C(C)C)cccc2)C
InChI:   InChI=1/C14H19N3O/c1-9(2)17-13-8-6-5-7-12(13)16-14(17)10(3)15-11(4)18/h5-10H,1-4H3,(H,15,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=27.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.66553  SlogP: 3.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168704  Sterimol/B1: 2.56199  Sterimol/B2: 3.25676  Sterimol/B3: 4.61808
  Sterimol/B4: 7.80894  Sterimol/L: 13.8239 
 
 Surface and Volume Properties
  Accessible surface: 488.207  Positive charged surface: 297.276  Negative charged surface: 190.931  Volume: 254.875
  Hydrophobic surface: 363.976  Hydrophilic surface: 124.231
 
 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.