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ENAMINE-ZINC03335056

 MMsINC code: MMs01379273
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C1CC(Cc2nc3n(nc(c3cc12)C)C)(C)C
InChI:   InChI=1/C14H17N3O/c1-8-9-5-10-11(15-13(9)17(4)16-8)6-14(2,3)7-12(10)18/h5H,6-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=65.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -3.60975  SlogP: 2.79099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739158  Sterimol/B1: 2.69549  Sterimol/B2: 3.39639  Sterimol/B3: 3.4519
  Sterimol/B4: 6.90045  Sterimol/L: 13.291 
 
 Surface and Volume Properties
  Accessible surface: 465.916  Positive charged surface: 323.322  Negative charged surface: 137.194  Volume: 244.625
  Hydrophobic surface: 370.368  Hydrophilic surface: 95.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.