MMsINC Database Search


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MMsINC code: MMs01222005

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C19H14N2O4/c22-16-7-5-12-3-1-2-4-14(12)15(16)10-20-21-19(23)13-6-8-17-18(9-13)25-11-24-17/h1-10,22H,11H2,(H,21,23)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.754 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -5.00918	SlogP: 3.038	Reactive groups: 0

Topological Properties
Globularity: 0.00305808	Sterimol/B1: 2.28116	Sterimol/B2: 2.77818	Sterimol/B3: 3.1724
Sterimol/B4: 6.88245	Sterimol/L: 19.1722

Surface and Volume Properties
Accessible surface: 573.735	Positive charged surface: 331.296	Negative charged surface: 231.368	Volume: 302.5
Hydrophobic surface: 418.403	Hydrophilic surface: 155.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.