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CHEMBRIDGE-ZINC02476909

 MMsINC code: MMs00710053
Type: Neutral
Formula: C16H18N4
SMILES:   n1n(nc2c1cc(N)cc2)-c1ccc(cc1)CCCC
InChI:   InChI=1/C16H18N4/c1-2-3-4-12-5-8-14(9-6-12)20-18-15-10-7-13(17)11-16(15)19-20/h5-11H,2-4,17H2,1H3

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Potential Energy
Epot(MMFF94)=71.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -4.61499  SlogP: 3.34527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299414  Sterimol/B1: 2.09381  Sterimol/B2: 3.52634  Sterimol/B3: 4.42014
  Sterimol/B4: 4.58529  Sterimol/L: 18.8121 
 
 Surface and Volume Properties
  Accessible surface: 538.215  Positive charged surface: 340.029  Negative charged surface: 198.186  Volume: 272.375
  Hydrophobic surface: 408.096  Hydrophilic surface: 130.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.