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PUBCHEM-ZINC00336802

 MMsINC code: MMs02658018
Type: Neutral
Formula: C16H14N2
SMILES:   n1nc2c(c3CCCCc13)ccc1c2cccc1
InChI:   InChI=1/C16H14N2/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-18-16(12)14/h1-2,5-6,9-10H,3-4,7-8H2

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Potential Energy
Epot(MMFF94)=69.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.302 g/mol  logS: -4.93293  SlogP: 3.66174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219594  Sterimol/B1: 2.94613  Sterimol/B2: 2.95417  Sterimol/B3: 4.08007
  Sterimol/B4: 4.38733  Sterimol/L: 14.2499 
 
 Surface and Volume Properties
  Accessible surface: 442.013  Positive charged surface: 254.934  Negative charged surface: 170.472  Volume: 235.5
  Hydrophobic surface: 400.706  Hydrophilic surface: 41.307
 
 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.