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APOLLO-ZINC01632969

 MMsINC code: MMs00049638
Type: Tautomer
Formula: C13H13N
SMILES:   NCc1ccccc1-c1ccccc1
InChI:   InChI=1/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.254 g/mol  logS: -3.47618  SlogP: 3.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14549  Sterimol/B1: 3.17102  Sterimol/B2: 3.58969  Sterimol/B3: 3.79193
  Sterimol/B4: 4.79814  Sterimol/L: 12.1477 
 
 Surface and Volume Properties
  Accessible surface: 393.198  Positive charged surface: 239.471  Negative charged surface: 150.542  Volume: 200
  Hydrophobic surface: 331.637  Hydrophilic surface: 61.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00049637
APOLLO-ZINC01632969