MMsINC Database Search


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MMsINC code: MMs00061452

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

OC(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C17H13NO2/c1-11-15(17(19)20)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0695 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.49847	SlogP: 3.90842	Reactive groups: 0

Topological Properties
Globularity: 0.0454512	Sterimol/B1: 2.93578	Sterimol/B2: 3.18171	Sterimol/B3: 3.23303
Sterimol/B4: 7.12278	Sterimol/L: 14.2047

Surface and Volume Properties
Accessible surface: 476.303	Positive charged surface: 249.303	Negative charged surface: 219.967	Volume: 253.75
Hydrophobic surface: 377.93	Hydrophilic surface: 98.373

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

MMs00061453
ASINEX-ZINC00035860