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OAKWOOD-ZINC04716444

 MMsINC code: MMs02553338
Type: Tautomer
Formula: C7H10N2
SMILES:   n1ccc(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.32148  SlogP: 1.28064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475337  Sterimol/B1: 2.1593  Sterimol/B2: 2.51206  Sterimol/B3: 2.52004
  Sterimol/B4: 6.44818  Sterimol/L: 8.81919 
 
 Surface and Volume Properties
  Accessible surface: 301.493  Positive charged surface: 215.497  Negative charged surface: 85.9956  Volume: 131.375
  Hydrophobic surface: 238.42  Hydrophilic surface: 63.073
 
 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:


MMs02553337
OAKWOOD-ZINC04716444