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CHEMBRIDGE-ZINC05010183

 MMsINC code: MMs00826010
Type: Neutral
Formula: C16H19N3
SMILES:   n1nn(c2c1cccc2)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H19N3/c1-2-4-15-14(3-1)17-18-19(15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2/t11-,12+,13-,16-

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Potential Energy
Epot(MMFF94)=58.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.349 g/mol  logS: -3.87715  SlogP: 3.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150373  Sterimol/B1: 3.53046  Sterimol/B2: 3.62362  Sterimol/B3: 3.62576
  Sterimol/B4: 4.87836  Sterimol/L: 12.8086 
 
 Surface and Volume Properties
  Accessible surface: 443.154  Positive charged surface: 289.111  Negative charged surface: 154.043  Volume: 252.625
  Hydrophobic surface: 390.582  Hydrophilic surface: 52.572
 
 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.