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ACROSORGANICS-ZINC01724407

 MMsINC code: MMs00011677
Type: Tautomer
Formula: C13H11N
SMILES:   NC1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C13H11N/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.238 g/mol  logS: -3.59858  SlogP: 2.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265407  Sterimol/B1: 2.76559  Sterimol/B2: 2.77765  Sterimol/B3: 2.78207
  Sterimol/B4: 5.97219  Sterimol/L: 12.0217 
 
 Surface and Volume Properties
  Accessible surface: 384.464  Positive charged surface: 211.479  Negative charged surface: 161.583  Volume: 189.5
  Hydrophobic surface: 330.054  Hydrophilic surface: 54.41
 
 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:


MMs00011676
ACROSORGANICS-ZINC01724407