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NCID-ZINC01690010

 MMsINC code: MMs02322404
Type: Tautomer
Formula: C7H10N2
SMILES:   n1c(cccc1C)CN
InChI:   InChI=1/C7H10N2/c1-6-3-2-4-7(5-8)9-6/h2-4H,5,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.25797  SlogP: 1.11512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756239  Sterimol/B1: 2.43614  Sterimol/B2: 2.62082  Sterimol/B3: 2.85686
  Sterimol/B4: 5.83944  Sterimol/L: 9.86966 
 
 Surface and Volume Properties
  Accessible surface: 325.979  Positive charged surface: 228.276  Negative charged surface: 97.703  Volume: 134.625
  Hydrophobic surface: 243.467  Hydrophilic surface: 82.512
 
 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:


MMs02322403
NCID-ZINC01690010