MMsINC Database Search


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MMsINC code: MMs01847929

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

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

InChI:

InChI=1/C19H17N3O5/c1-3-26-14-6-7-15-17(9-14)22(25)18(12(2)23)16(21-15)11-27-19(24)13-5-4-8-20-10-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1908 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -2.90456	SlogP: 2.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0589354	Sterimol/B1: 2.90744	Sterimol/B2: 3.43059	Sterimol/B3: 4.53812
Sterimol/B4: 7.13534	Sterimol/L: 19.6146

Surface and Volume Properties
Accessible surface: 629.746	Positive charged surface: 389.779	Negative charged surface: 239.967	Volume: 332.625
Hydrophobic surface: 470.802	Hydrophilic surface: 158.944

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.