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NCID-ZINC01872896

 MMsINC code: MMs02376870
Type: Neutral
Formula: C16H11N
SMILES:   N#Cc1c2c(c3c(cccc3)c1C)cccc2
InChI:   InChI=1/C16H11N/c1-11-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16(11)10-17/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=77.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.271 g/mol  logS: -5.96549  SlogP: 4.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910111  Sterimol/B1: 2.10368  Sterimol/B2: 2.51225  Sterimol/B3: 3.50493
  Sterimol/B4: 7.57342  Sterimol/L: 11.9897 
 
 Surface and Volume Properties
  Accessible surface: 418.852  Positive charged surface: 192.359  Negative charged surface: 205.251  Volume: 223.75
  Hydrophobic surface: 356.584  Hydrophilic surface: 62.268
 
 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.