MMsINC Database Search


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MMsINC code: MMs00097086

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)\C=C\Nc1ncccc1

InChI:

InChI=1/C15H12N2O3/c18-12(6-8-17-15-3-1-2-7-16-15)11-4-5-13-14(9-11)20-10-19-13/h1-9H,10H2,(H,16,17)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8257 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.56138	SlogP: 2.6188	Reactive groups: 1

Topological Properties
Globularity: 0.00310736	Sterimol/B1: 2.27235	Sterimol/B2: 2.53194	Sterimol/B3: 2.76455
Sterimol/B4: 5.41233	Sterimol/L: 18.1625

Surface and Volume Properties
Accessible surface: 497.842	Positive charged surface: 292.211	Negative charged surface: 205.631	Volume: 248
Hydrophobic surface: 362.878	Hydrophilic surface: 134.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00097087
ASINEX-ZINC00240615