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MMsINC code: MMs02382133

Type: Tautomer
Formula: C₁₄H₁₁NO₂

SMILES:

O=C(\C=C(\O)/c1ccccc1)c1ccncc1

InChI:

InChI=1/C14H11NO2/c16-13(11-4-2-1-3-5-11)10-14(17)12-6-8-15-9-7-12/h1-10,16H/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9484 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.37945	SlogP: 2.8634	Reactive groups: 1

Topological Properties
Globularity: 0.0690883	Sterimol/B1: 2.90774	Sterimol/B2: 3.21998	Sterimol/B3: 3.24507
Sterimol/B4: 6.36023	Sterimol/L: 12.8826

Surface and Volume Properties
Accessible surface: 437.469	Positive charged surface: 274.723	Negative charged surface: 162.746	Volume: 218.875
Hydrophobic surface: 363.091	Hydrophilic surface: 74.378

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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Parent related molecule:

MMs02382131
NCID-ZINC03953987