MMsINC Database Search


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MMsINC code: MMs00572115

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

OC(=O)c1ccccc1-c1cc(ccc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C19H14N2O3/c22-18(21-17-10-3-4-11-20-17)14-7-5-6-13(12-14)15-8-1-2-9-16(15)19(23)24/h1-12H,(H,23,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.199 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -4.80377	SlogP: 3.6991	Reactive groups: 0

Topological Properties
Globularity: 0.0497758	Sterimol/B1: 2.33999	Sterimol/B2: 2.40643	Sterimol/B3: 4.63943
Sterimol/B4: 7.24294	Sterimol/L: 16.8756

Surface and Volume Properties
Accessible surface: 558.85	Positive charged surface: 329.522	Negative charged surface: 226.469	Volume: 297.375
Hydrophobic surface: 428.605	Hydrophilic surface: 130.245

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00572116
CHEMBLOCK-ZINC04710037