MMsINC Database Search


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MMsINC code: MMs02167535

Type: Neutral
Formula: C₁₈H₁₉N₃O₆

SMILES:

O1CCOc2c1cc(NC(=O)COc1ncnc(C)c1CC(OC)=O)cc2

InChI:

InChI=1/C18H19N3O6/c1-11-13(8-17(23)24-2)18(20-10-19-11)27-9-16(22)21-12-3-4-14-15(7-12)26-6-5-25-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3507 kcal/mol

Physical Properties
Molecular Weight: 373.365 g/mol	logS: -3.652	SlogP: 1.28919	Reactive groups: 1

Topological Properties
Globularity: 0.0291815	Sterimol/B1: 2.52723	Sterimol/B2: 3.92414	Sterimol/B3: 4.8802
Sterimol/B4: 7.17707	Sterimol/L: 18.9072

Surface and Volume Properties
Accessible surface: 643.837	Positive charged surface: 490.009	Negative charged surface: 153.828	Volume: 334.125
Hydrophobic surface: 489.448	Hydrophilic surface: 154.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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.