MMsINC Database Search


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MMsINC code: MMs01560849

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OC(C(=O)NC(=O)NC)C)=O

InChI:

InChI=1/C19H17N3O5/c1-11(17(23)22-19(25)20-2)27-18(24)13-10-15(16-8-5-9-26-16)21-14-7-4-3-6-12(13)14/h3-11H,1-2H3,(H2,20,22,23,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9023 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -5.04609	SlogP: 2.4957	Reactive groups: 0

Topological Properties
Globularity: 0.0434805	Sterimol/B1: 1.99267	Sterimol/B2: 5.26173	Sterimol/B3: 5.72609
Sterimol/B4: 8.23474	Sterimol/L: 17.7055

Surface and Volume Properties
Accessible surface: 648.286	Positive charged surface: 391.405	Negative charged surface: 250.639	Volume: 333
Hydrophobic surface: 471.26	Hydrophilic surface: 177.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.