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APOLLO-ZINC00166957

 MMsINC code: MMs00048231
Type: Tautomer
Formula: C8H10N2
SMILES:   NC(=N)c1cc(ccc1)C
InChI:   InChI=1/C8H10N2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H3,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.182 g/mol  logS: -2.31168  SlogP: 1.27909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150713  Sterimol/B1: 2.10446  Sterimol/B2: 2.51229  Sterimol/B3: 3.05963
  Sterimol/B4: 5.45556  Sterimol/L: 10.5816 
 
 Surface and Volume Properties
  Accessible surface: 325.852  Positive charged surface: 191.4  Negative charged surface: 134.451  Volume: 141.25
  Hydrophobic surface: 211.915  Hydrophilic surface: 113.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00048230
APOLLO-ZINC00166957