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NCID-ZINC01625185

MMsINC code: MMs02272016

Type: Tautomer
Formula: C10H14N2
SMILES:   N(C(=N)C)(CC)c1ccccc1
InChI:   InChI=1/C10H14N2/c1-3-12(9(2)11)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -2.01631  SlogP: 2.51007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21418  Sterimol/B1: 3.05645  Sterimol/B2: 3.30034  Sterimol/B3: 3.77511
  Sterimol/B4: 5.52018  Sterimol/L: 10.8952 
 
 Surface and Volume Properties
  Accessible surface: 378.142  Positive charged surface: 246.51  Negative charged surface: 131.632  Volume: 181.75
  Hydrophobic surface: 302.335  Hydrophilic surface: 75.807
 
 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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MMs02272015
NCID-ZINC01625185