MMsINC Database Search


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MMsINC code: MMs00178074

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

o1nc(cc1-c1ccccc1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C16H12N2O3/c19-13-8-4-7-12(9-13)17-16(20)14-10-15(21-18-14)11-5-2-1-3-6-11/h1-10,19H,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.022 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.18737	SlogP: 3.2995	Reactive groups: 0

Topological Properties
Globularity: 0.0125928	Sterimol/B1: 2.54331	Sterimol/B2: 2.88945	Sterimol/B3: 3.76273
Sterimol/B4: 4.37649	Sterimol/L: 17.7694

Surface and Volume Properties
Accessible surface: 518.653	Positive charged surface: 273.135	Negative charged surface: 245.519	Volume: 258.5
Hydrophobic surface: 390.808	Hydrophilic surface: 127.845

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: no related molecules available.