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NCID-ZINC01767343

 MMsINC code: MMs02370147
Type: Neutral
Formula: C14H15N3O2
SMILES:   OC1=CC(=O)Nc2n(cc(c12)C#N)C1CCCCC1
InChI:   InChI=1/C14H15N3O2/c15-7-9-8-17(10-4-2-1-3-5-10)14-13(9)11(18)6-12(19)16-14/h6,8,10H,1-5H2,(H2,16,18,19)

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Potential Energy
Epot(MMFF94)=32.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.35983  SlogP: 2.81148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099527  Sterimol/B1: 3.62395  Sterimol/B2: 3.62566  Sterimol/B3: 3.81632
  Sterimol/B4: 7.38623  Sterimol/L: 13.5123 
 
 Surface and Volume Properties
  Accessible surface: 468.28  Positive charged surface: 290.991  Negative charged surface: 177.288  Volume: 243.5
  Hydrophobic surface: 275.942  Hydrophilic surface: 192.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.