MMsINC Database Search


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MMsINC code: MMs02965890

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(OC)=O)c(cnc2C)CO

InChI:

InChI=1/C19H17N3O5/c1-10-16-14(12(9-23)8-21-10)7-15(17(20)24)18(27-16)22-13-5-3-11(4-6-13)19(25)26-2/h3-8,23H,9H2,1-2H3,(H2,20,24)/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3381 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -4.18578	SlogP: 1.92662	Reactive groups: 0

Topological Properties
Globularity: 0.0506995	Sterimol/B1: 2.35774	Sterimol/B2: 2.78017	Sterimol/B3: 4.28022
Sterimol/B4: 9.1166	Sterimol/L: 17.6639

Surface and Volume Properties
Accessible surface: 603.796	Positive charged surface: 422.741	Negative charged surface: 181.055	Volume: 329.375
Hydrophobic surface: 393.18	Hydrophilic surface: 210.616

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.