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MMsINC code: MMs02388467

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-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3051 kcal/mol

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

Topological Properties
Globularity: 0.070216	Sterimol/B1: 3.1209	Sterimol/B2: 3.62408	Sterimol/B3: 3.62423
Sterimol/B4: 5.22077	Sterimol/L: 13.3852

Surface and Volume Properties
Accessible surface: 425.549	Positive charged surface: 287.475	Negative charged surface: 138.074	Volume: 210.75
Hydrophobic surface: 302.237	Hydrophilic surface: 123.312

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:

MMs02388465
NCID-ZINC04430784