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CHEMBRIDGE-ZINC00312147

 MMsINC code: MMs00606678
Type: Neutral
Formula: C16H17N3O
SMILES:   O(CCn1nc2c(n1)cccc2)c1ccc(cc1C)C
InChI:   InChI=1/C16H17N3O/c1-12-7-8-16(13(2)11-12)20-10-9-19-17-14-5-3-4-6-15(14)18-19/h3-8,11H,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.52978  SlogP: 3.39354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435838  Sterimol/B1: 2.41613  Sterimol/B2: 3.97394  Sterimol/B3: 3.9788
  Sterimol/B4: 6.56176  Sterimol/L: 16.7746 
 
 Surface and Volume Properties
  Accessible surface: 535.489  Positive charged surface: 334.834  Negative charged surface: 200.655  Volume: 270.75
  Hydrophobic surface: 485.936  Hydrophilic surface: 49.553
 
 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.