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NCID-ZINC04430784

 MMsINC code: MMs02388468
Type: Tautomer
Formula: C12H15NO2
SMILES:   O=C(\C=C(\O)/c1ccncc1)C(C)(C)C
InChI:   InChI=1/C12H15NO2/c1-12(2,3)11(15)8-10(14)9-4-6-13-7-5-9/h4-8,14H,1-3H3/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -1.22422  SlogP: 2.5957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154494  Sterimol/B1: 2.64306  Sterimol/B2: 2.82755  Sterimol/B3: 4.09239
  Sterimol/B4: 6.13766  Sterimol/L: 11.7696 
 
 Surface and Volume Properties
  Accessible surface: 418.493  Positive charged surface: 292.477  Negative charged surface: 126.016  Volume: 209.125
  Hydrophobic surface: 297.269  Hydrophilic surface: 121.224
 
 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