MMsINC Database Search


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MMsINC code: MMs01951008

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O(C)c1cc2[n+]([O-])c(C(=O)C)c(nc2cc1)COC(=O)c1cccnc1

InChI:

InChI=1/C18H15N3O5/c1-11(22)17-15(10-26-18(23)12-4-3-7-19-9-12)20-14-6-5-13(25-2)8-16(14)21(17)24/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4398 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -2.57735	SlogP: 2.0978	Reactive groups: 0

Topological Properties
Globularity: 0.0696108	Sterimol/B1: 2.09048	Sterimol/B2: 3.47382	Sterimol/B3: 4.00257
Sterimol/B4: 8.19533	Sterimol/L: 18.5428

Surface and Volume Properties
Accessible surface: 599.873	Positive charged surface: 379.753	Negative charged surface: 220.12	Volume: 313.625
Hydrophobic surface: 459.986	Hydrophilic surface: 139.887

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.