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NCID-ZINC04430784

 MMsINC code: MMs02388469
Type: Tautomer
Formula: C12H15NO2
SMILES:   O=C(\C=C(/O)\C(C)(C)C)c1ccncc1
InChI:   InChI=1/C12H15NO2/c1-12(2,3)11(15)8-10(14)9-4-6-13-7-5-9/h4-8,15H,1-3H3/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -1.22422  SlogP: 2.7523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845279  Sterimol/B1: 2.20014  Sterimol/B2: 2.71672  Sterimol/B3: 4.80688
  Sterimol/B4: 5.41096  Sterimol/L: 12.4333 
 
 Surface and Volume Properties
  Accessible surface: 414.855  Positive charged surface: 283.258  Negative charged surface: 131.598  Volume: 206.625
  Hydrophobic surface: 304.603  Hydrophilic surface: 110.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02388465
NCID-ZINC04430784