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NCID-ZINC01667109

 MMsINC code: MMs02303267
Type: Tautomer
Formula: C14H13N
SMILES:   NC1(c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C14H13N/c1-14(15)12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.265 g/mol  logS: -3.92579  SlogP: 3.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103389  Sterimol/B1: 2.12092  Sterimol/B2: 2.40232  Sterimol/B3: 4.56679
  Sterimol/B4: 6.75186  Sterimol/L: 12.017 
 
 Surface and Volume Properties
  Accessible surface: 401.335  Positive charged surface: 229.835  Negative charged surface: 162.363  Volume: 207.875
  Hydrophobic surface: 334.695  Hydrophilic surface: 66.64
 
 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:


MMs02303266
NCID-ZINC01667109