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MMsINC code: MMs02128894

Type: Tautomer
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=N)C)cccc2

InChI:

InChI=1/C12H12N2O2/c1-7(13)10-11(15)8-5-3-4-6-9(8)14(2)12(10)16/h3-6,13,15H,1-2H3/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2977 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.33234	SlogP: 1.97177	Reactive groups: 1

Topological Properties
Globularity: 0.0808574	Sterimol/B1: 1.307	Sterimol/B2: 4.67866	Sterimol/B3: 4.86281
Sterimol/B4: 5.40844	Sterimol/L: 12.2623

Surface and Volume Properties
Accessible surface: 414.202	Positive charged surface: 259.087	Negative charged surface: 155.116	Volume: 206
Hydrophobic surface: 303.713	Hydrophilic surface: 110.489

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:

MMs02128893
MAYBRIDGE-ZINC00081113