MMsINC Database Search


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MMsINC code: MMs00149584

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H15N3O4/c1-11(24)21-19-16-17(14-5-3-4-6-15(14)27-20(16)25)22-18(23-19)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.344 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -6.81997	SlogP: 3.3102	Reactive groups: 0

Topological Properties
Globularity: 0.00792615	Sterimol/B1: 2.22196	Sterimol/B2: 2.37753	Sterimol/B3: 2.47071
Sterimol/B4: 12.1526	Sterimol/L: 16.419

Surface and Volume Properties
Accessible surface: 594.928	Positive charged surface: 350.948	Negative charged surface: 233.037	Volume: 327
Hydrophobic surface: 463.1	Hydrophilic surface: 131.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.