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APOLLO-ZINC00158963

 MMsINC code: MMs00045242
Type: Tautomer
Formula: C11H12N2
SMILES:   n1(cccc1)-c1cc(ccc1)CN
InChI:   InChI=1/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -1.21089  SlogP: 2.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321419  Sterimol/B1: 2.39804  Sterimol/B2: 2.4435  Sterimol/B3: 2.95866
  Sterimol/B4: 6.36828  Sterimol/L: 12.138 
 
 Surface and Volume Properties
  Accessible surface: 386.181  Positive charged surface: 217.758  Negative charged surface: 168.423  Volume: 184
  Hydrophobic surface: 276.316  Hydrophilic surface: 109.865
 
 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:


MMs00045241
APOLLO-ZINC00158963