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APOLLO-ZINC00165949

 MMsINC code: MMs00047968
Type: Tautomer
Formula: C7H12N2
SMILES:   n1(C)c(ccc1C)CN
InChI:   InChI=1/C7H12N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,5,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.09797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.187 g/mol  logS: 0.14666  SlogP: 1.41782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965508  Sterimol/B1: 2.73049  Sterimol/B2: 2.91838  Sterimol/B3: 3.49032
  Sterimol/B4: 4.48569  Sterimol/L: 10.0228 
 
 Surface and Volume Properties
  Accessible surface: 324.914  Positive charged surface: 238.301  Negative charged surface: 86.6126  Volume: 139.5
  Hydrophobic surface: 244.894  Hydrophilic surface: 80.02
 
 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:


MMs00047967
APOLLO-ZINC00165949