MMsINC Database Search


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MMsINC code: MMs00473279

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)NC(C(OC)=O)C)ccc1)cccc2

InChI:

InChI=1/C18H17N3O4/c1-11(17(22)24-2)19-18(23)20-13-7-5-6-12(10-13)16-21-14-8-3-4-9-15(14)25-16/h3-11H,1-2H3,(H2,19,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3317 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -5.47924	SlogP: 3.1778	Reactive groups: 0

Topological Properties
Globularity: 0.016336	Sterimol/B1: 2.47575	Sterimol/B2: 3.6628	Sterimol/B3: 3.78197
Sterimol/B4: 8.35597	Sterimol/L: 18.6952

Surface and Volume Properties
Accessible surface: 619.525	Positive charged surface: 395.885	Negative charged surface: 223.641	Volume: 316.5
Hydrophobic surface: 464.198	Hydrophilic surface: 155.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.