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NCID-ZINC01572222

 MMsINC code: MMs02232047
Type: Tautomer
Formula: C12H17ClN2
SMILES:   Clc1cc(C)c(N\C(=N/C(C)C)\C)cc1
InChI:   InChI=1/C12H17ClN2/c1-8(2)14-10(4)15-12-6-5-11(13)7-9(12)3/h5-8H,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.735 g/mol  logS: -3.23828  SlogP: 3.88712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10239  Sterimol/B1: 3.0277  Sterimol/B2: 3.28922  Sterimol/B3: 3.62266
  Sterimol/B4: 7.18426  Sterimol/L: 11.8586 
 
 Surface and Volume Properties
  Accessible surface: 462.346  Positive charged surface: 260.824  Negative charged surface: 201.522  Volume: 230.625
  Hydrophobic surface: 406.005  Hydrophilic surface: 56.341
 
 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:


MMs02232046
NCID-ZINC01572222