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NCID-ZINC01593360

 MMsINC code: MMs02247726
Type: Neutral
Formula: C19H11N
SMILES:   N#Cc1c2c(c3c(cc2)cccc3)cc2c1cccc2
InChI:   InChI=1/C19H11N/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H

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Potential Energy
Epot(MMFF94)=85.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.304 g/mol  logS: -7.36945  SlogP: 5.01788  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20436e-07  Sterimol/B1: 2.09807  Sterimol/B2: 2.10083  Sterimol/B3: 3.65604
  Sterimol/B4: 6.6919  Sterimol/L: 14.2891 
 
 Surface and Volume Properties
  Accessible surface: 466.264  Positive charged surface: 199.689  Negative charged surface: 233.361  Volume: 256.375
  Hydrophobic surface: 403.728  Hydrophilic surface: 62.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.