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PUBCHEM-ZINC05355802

 MMsINC code: MMs03246921
Type: Neutral
Formula: C8H12N2
SMILES:   n1cccnc1C(C)(C)C
InChI:   InChI=1/C8H12N2/c1-8(2,3)7-9-5-4-6-10-7/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.88534  SlogP: 1.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206788  Sterimol/B1: 2.37503  Sterimol/B2: 2.90095  Sterimol/B3: 4.34362
  Sterimol/B4: 4.8742  Sterimol/L: 9.8307 
 
 Surface and Volume Properties
  Accessible surface: 337.089  Positive charged surface: 256.483  Negative charged surface: 80.6061  Volume: 149.625
  Hydrophobic surface: 274.796  Hydrophilic surface: 62.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.