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NCID-ZINC01676771

 MMsINC code: MMs02311882
Type: Neutral
Formula: C14H10ClN
SMILES:   Clc1c2c(c3cc(N)ccc3c1)cccc2
InChI:   InChI=1/C14H10ClN/c15-14-7-9-5-6-10(16)8-13(9)11-3-1-2-4-12(11)14/h1-8H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.694 g/mol  logS: -5.59581  SlogP: 4.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.72372e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0989  Sterimol/B3: 2.51307
  Sterimol/B4: 7.31543  Sterimol/L: 12.2225 
 
 Surface and Volume Properties
  Accessible surface: 413.672  Positive charged surface: 185.951  Negative charged surface: 205.579  Volume: 215.875
  Hydrophobic surface: 352.858  Hydrophilic surface: 60.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.