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NCID-ZINC01572377

 MMsINC code: MMs02232141
Type: Tautomer
Formula: C11H16N2
SMILES:   N(=C(/NC(C)C)\c1ccccc1)/C
InChI:   InChI=1/C11H16N2/c1-9(2)13-11(12-3)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -2.2802  SlogP: 2.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128967  Sterimol/B1: 2.05665  Sterimol/B2: 4.22571  Sterimol/B3: 4.74092
  Sterimol/B4: 4.91158  Sterimol/L: 12.2993 
 
 Surface and Volume Properties
  Accessible surface: 410.681  Positive charged surface: 291.378  Negative charged surface: 119.302  Volume: 198.875
  Hydrophobic surface: 351.313  Hydrophilic surface: 59.368
 
 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:


MMs02232140
NCID-ZINC01572377