MMsINC Database Search


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MMsINC code: MMs01728833

Type: Tautomer
Formula: C₁₆H₁₀FNO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C16H10FNO2/c17-11-7-5-10(6-8-11)15(19)9-13-12-3-1-2-4-14(12)18-16(13)20/h1-9H,(H,18,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8191 kcal/mol

Physical Properties
Molecular Weight: 267.259 g/mol	logS: -4.61901	SlogP: 3.0441	Reactive groups: 1

Topological Properties
Globularity: 0.0132922	Sterimol/B1: 2.18945	Sterimol/B2: 2.54323	Sterimol/B3: 2.94885
Sterimol/B4: 7.42796	Sterimol/L: 14.9206

Surface and Volume Properties
Accessible surface: 466.62	Positive charged surface: 228.688	Negative charged surface: 237.932	Volume: 241.5
Hydrophobic surface: 368.076	Hydrophilic surface: 98.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01728832
IBS-ZINC00047957