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NCID-ZINC01625663

 MMsINC code: MMs02272321
Type: Neutral
Formula: C19H13N
SMILES:   N#C\C(=C\c1cc2c(cc1)cccc2)\c1ccccc1
InChI:   InChI=1/C19H13N/c20-14-19(16-6-2-1-3-7-16)13-15-10-11-17-8-4-5-9-18(17)12-15/h1-13H/b19-13+

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Potential Energy
Epot(MMFF94)=86.4789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.32 g/mol  logS: -5.897  SlogP: 4.90398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572061  Sterimol/B1: 3.57231  Sterimol/B2: 3.92181  Sterimol/B3: 3.94684
  Sterimol/B4: 4.63878  Sterimol/L: 16.3553 
 
 Surface and Volume Properties
  Accessible surface: 499.582  Positive charged surface: 251.212  Negative charged surface: 238.539  Volume: 265.875
  Hydrophobic surface: 448.561  Hydrophilic surface: 51.021
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.