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NCID-ZINC01662426

 MMsINC code: MMs02299208
Type: Tautomer
Formula: C15H14FN
SMILES:   Fc1cc2c(-c3c(cccc3)C2N(C)C)cc1
InChI:   InChI=1/C15H14FN/c1-17(2)15-13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15/h3-9,15H,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.282 g/mol  logS: -4.10009  SlogP: 3.5526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133864  Sterimol/B1: 2.18615  Sterimol/B2: 3.55516  Sterimol/B3: 4.82298
  Sterimol/B4: 6.72352  Sterimol/L: 11.8037 
 
 Surface and Volume Properties
  Accessible surface: 425.884  Positive charged surface: 265.716  Negative charged surface: 154.234  Volume: 228.25
  Hydrophobic surface: 423.191  Hydrophilic surface: 2.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02299207
NCID-ZINC01662426