MMsINC Database Search


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MMsINC code: MMs02442566

Type: Tautomer
Formula: C₁₈H₁₅NO₂

SMILES:

O=C(\C=C(/O)\C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H15NO2/c1-12(20)11-16(21)17-14-9-5-6-10-15(14)19-18(17)13-7-3-2-4-8-13/h2-11,19-20H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8823 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.56213	SlogP: 4.4794	Reactive groups: 1

Topological Properties
Globularity: 0.0400186	Sterimol/B1: 2.46143	Sterimol/B2: 2.53137	Sterimol/B3: 3.21977
Sterimol/B4: 9.88042	Sterimol/L: 13.3503

Surface and Volume Properties
Accessible surface: 502.952	Positive charged surface: 263.276	Negative charged surface: 233.937	Volume: 274.125
Hydrophobic surface: 432.667	Hydrophilic surface: 70.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02442563
NCID-ZINC05114145