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MMsINC code: MMs02388494

Type: Tautomer
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(\C=C(/O)\c1cccnc1)C(C)(C)C

InChI:

InChI=1/C12H15NO2/c1-12(2,3)11(15)7-10(14)9-5-4-6-13-8-9/h4-8,14H,1-3H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.948 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.22422	SlogP: 2.5957	Reactive groups: 1

Topological Properties
Globularity: 0.0663231	Sterimol/B1: 3.09129	Sterimol/B2: 3.62401	Sterimol/B3: 3.6243
Sterimol/B4: 4.58318	Sterimol/L: 13.3922

Surface and Volume Properties
Accessible surface: 426.03	Positive charged surface: 283.043	Negative charged surface: 142.987	Volume: 211.625
Hydrophobic surface: 302.728	Hydrophilic surface: 123.302

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

search links for this molecule:

Parent related molecule:

MMs02388492
NCID-ZINC04430794