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OAKWOOD-ZINC04716444

 MMsINC code: MMs02553337
Type: Neutral
Formula: C7H11N2+
SMILES:   [nH+]1ccc(N)c(C)c1C
InChI:   InChI=1/C7H10N2/c1-5-6(2)9-4-3-7(5)8/h3-4H,1-2H3,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: -0.29709  SlogP: 0.69974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449004  Sterimol/B1: 1.969  Sterimol/B2: 2.37904  Sterimol/B3: 2.37918
  Sterimol/B4: 6.83571  Sterimol/L: 9.4284 
 
 Surface and Volume Properties
  Accessible surface: 311.706  Positive charged surface: 238.659  Negative charged surface: 73.0473  Volume: 135.25
  Hydrophobic surface: 207.614  Hydrophilic surface: 104.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02553338
OAKWOOD-ZINC04716444