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IBS-ZINC06743729

 MMsINC code: MMs01967347
Type: Neutral
Formula: C17H17N3O
SMILES:   OC(CNc1nc2c(nc1-c1ccccc1)cccc2)C
InChI:   InChI=1/C17H17N3O/c1-12(21)11-18-17-16(13-7-3-2-4-8-13)19-14-9-5-6-10-15(14)20-17/h2-10,12,21H,11H2,1H3,(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=107.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.31165  SlogP: 3.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570996  Sterimol/B1: 2.11925  Sterimol/B2: 2.84963  Sterimol/B3: 3.50746
  Sterimol/B4: 10.0724  Sterimol/L: 13.9266 
 
 Surface and Volume Properties
  Accessible surface: 538.227  Positive charged surface: 331.553  Negative charged surface: 203.125  Volume: 280.25
  Hydrophobic surface: 428.747  Hydrophilic surface: 109.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.