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MMsINC code: MMs02388492

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C12H15NO2/c1-12(2,3)11(15)7-10(14)9-5-4-6-13-8-9/h4-8,15H,1-3H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4799 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.22422	SlogP: 2.7523	Reactive groups: 1

Topological Properties
Globularity: 0.0675951	Sterimol/B1: 2.09152	Sterimol/B2: 3.58034	Sterimol/B3: 3.66004
Sterimol/B4: 5.47213	Sterimol/L: 13.0804

Surface and Volume Properties
Accessible surface: 422.899	Positive charged surface: 278.524	Negative charged surface: 144.376	Volume: 208.75
Hydrophobic surface: 301.199	Hydrophilic surface: 121.7

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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Ions/Tautomers related molecules

MMs02388496 NCID-ZINC04430794	MMs02388494 NCID-ZINC04430794	MMs02388495 NCID-ZINC04430794
MMs02388493 NCID-ZINC04430794