MMsINC Database Search


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MMsINC code: MMs00977601

Type: Neutral
Formula: C₂₀H₁₅N₃O₅

SMILES:

O1c2c(-c3n(ncc3C1=O)CC(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C20H15N3O5/c1-27-19(25)12-6-2-4-8-15(12)22-17(24)11-23-18-13-7-3-5-9-16(13)28-20(26)14(18)10-21-23/h2-10H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.726 kcal/mol

Physical Properties
Molecular Weight: 377.356 g/mol	logS: -5.36857	SlogP: 2.7744	Reactive groups: 0

Topological Properties
Globularity: 0.129237	Sterimol/B1: 2.51268	Sterimol/B2: 3.44414	Sterimol/B3: 5.55115
Sterimol/B4: 6.34754	Sterimol/L: 16.6405

Surface and Volume Properties
Accessible surface: 607.845	Positive charged surface: 376.388	Negative charged surface: 231.457	Volume: 332.375
Hydrophobic surface: 462.809	Hydrophilic surface: 145.036

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.