MMsINC Database Search


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MMsINC code: MMs02388466

Type: Tautomer
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(CC(=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/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0318 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.25759	SlogP: 2.2696	Reactive groups: 1

Topological Properties
Globularity: 0.0720535	Sterimol/B1: 2.76208	Sterimol/B2: 3.62352	Sterimol/B3: 3.62479
Sterimol/B4: 5.10454	Sterimol/L: 13.4585

Surface and Volume Properties
Accessible surface: 424.106	Positive charged surface: 288.078	Negative charged surface: 136.028	Volume: 212.125
Hydrophobic surface: 304.175	Hydrophilic surface: 119.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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