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OAKWOOD-ZINC04202958

 MMsINC code: MMs02548100
Type: Tautomer
Formula: C7H10N2
SMILES:   n1cccc(C)c1CN
InChI:   InChI=1/C7H10N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,5,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.10505  SlogP: 1.11512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101631  Sterimol/B1: 2.3304  Sterimol/B2: 2.62607  Sterimol/B3: 2.8171
  Sterimol/B4: 5.96229  Sterimol/L: 9.71589 
 
 Surface and Volume Properties
  Accessible surface: 312.957  Positive charged surface: 229.241  Negative charged surface: 83.7161  Volume: 131.875
  Hydrophobic surface: 231.067  Hydrophilic surface: 81.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02548099
OAKWOOD-ZINC04202958