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MMsINC code: MMs01849050

Type: Neutral
Formula: C₁₉H₁₇N₃O₆

SMILES:

O(CC)c1cc2[n+]([O-])c(C(OC)=O)c(nc2cc1)COC(=O)c1ccncc1

InChI:

InChI=1/C19H17N3O6/c1-3-27-13-4-5-14-16(10-13)22(25)17(19(24)26-2)15(21-14)11-28-18(23)12-6-8-20-9-7-12/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1769 kcal/mol

Physical Properties
Molecular Weight: 383.36 g/mol	logS: -2.97402	SlogP: 2.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0641569	Sterimol/B1: 3.53871	Sterimol/B2: 3.86616	Sterimol/B3: 4.73392
Sterimol/B4: 7.76761	Sterimol/L: 19.5965

Surface and Volume Properties
Accessible surface: 653.23	Positive charged surface: 437.09	Negative charged surface: 216.14	Volume: 342.25
Hydrophobic surface: 489.245	Hydrophilic surface: 163.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.