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NCID-ZINC01598242

 MMsINC code: MMs02251862
Type: Tautomer
Formula: C7H12N2
SMILES:   [nH]1cccc1CN(C)C
InChI:   InChI=1/C7H12N2/c1-9(2)6-7-4-3-5-8-7/h3-5,8H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.187 g/mol  logS: 0.14753  SlogP: 1.3427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104008  Sterimol/B1: 1.969  Sterimol/B2: 2.33392  Sterimol/B3: 3.6079
  Sterimol/B4: 5.04171  Sterimol/L: 10.2656 
 
 Surface and Volume Properties
  Accessible surface: 325.778  Positive charged surface: 250.516  Negative charged surface: 75.2622  Volume: 141.5
  Hydrophobic surface: 268.985  Hydrophilic surface: 56.793
 
 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:


MMs02251861
NCID-ZINC01598242