MMsINC Database Search


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MMsINC code: MMs00134734

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1ncccc1

InChI:

InChI=1/C13H10N2O3/c16-13(15-12-3-1-2-6-14-12)9-4-5-10-11(7-9)18-8-17-10/h1-7H,8H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5136 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -2.36309	SlogP: 2.0626	Reactive groups: 0

Topological Properties
Globularity: 0.00594806	Sterimol/B1: 2.42619	Sterimol/B2: 2.66925	Sterimol/B3: 3.38847
Sterimol/B4: 4.81704	Sterimol/L: 15.7808

Surface and Volume Properties
Accessible surface: 443.639	Positive charged surface: 279.953	Negative charged surface: 163.686	Volume: 219.375
Hydrophobic surface: 336.322	Hydrophilic surface: 107.317

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: no related molecules available.