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IBS-ZINC00477984

 MMsINC code: MMs01736546
Type: Neutral
Formula: C16H15N3O
SMILES:   o1cccc1-c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C16H15N3O/c1-16(2)10-11-6-3-4-7-12(11)14-17-18-15(19(14)16)13-8-5-9-20-13/h3-9H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -5.65445  SlogP: 3.80777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715009  Sterimol/B1: 2.47522  Sterimol/B2: 2.69758  Sterimol/B3: 4.1392
  Sterimol/B4: 5.99019  Sterimol/L: 14.6563 
 
 Surface and Volume Properties
  Accessible surface: 463.899  Positive charged surface: 252.913  Negative charged surface: 210.986  Volume: 257.375
  Hydrophobic surface: 393.455  Hydrophilic surface: 70.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.