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NCID-ZINC01686013

 MMsINC code: MMs02319086
Type: Tautomer
Formula: C14H13N
SMILES:   N1C(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H13N/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-15H/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.265 g/mol  logS: -3.04212  SlogP: 3.2632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442159  Sterimol/B1: 2.94591  Sterimol/B2: 3.1601  Sterimol/B3: 3.41781
  Sterimol/B4: 4.41389  Sterimol/L: 14.104 
 
 Surface and Volume Properties
  Accessible surface: 426.675  Positive charged surface: 239.791  Negative charged surface: 186.885  Volume: 211
  Hydrophobic surface: 402.407  Hydrophilic surface: 24.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02319085
NCID-ZINC01686013