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PUBCHEM-ZINC00337318

 MMsINC code: MMs02658190
Type: Neutral
Formula: C8H12N2
SMILES:   Nc1ccc(N)c(C)c1C
InChI:   InChI=1/C8H12N2/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.14758  SlogP: 1.46784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035431  Sterimol/B1: 2.24466  Sterimol/B2: 2.51207  Sterimol/B3: 2.51719
  Sterimol/B4: 6.1304  Sterimol/L: 9.45938 
 
 Surface and Volume Properties
  Accessible surface: 323.446  Positive charged surface: 219.574  Negative charged surface: 103.872  Volume: 144.125
  Hydrophobic surface: 220.329  Hydrophilic surface: 103.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.