MMsINC Database Search


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MMsINC code: MMs01608518

Type: Neutral
Formula: C₁₇H₁₇N₃O₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])c(NC)cc2)ccc1

InChI:

InChI=1/C17H17N3O6/c1-18-14-7-6-11(8-15(14)20(23)24)17(22)26-10-16(21)19-12-4-3-5-13(9-12)25-2/h3-9,18H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.544 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -4.40011	SlogP: 2.4406	Reactive groups: 0

Topological Properties
Globularity: 0.0130537	Sterimol/B1: 1.969	Sterimol/B2: 2.50595	Sterimol/B3: 3.32267
Sterimol/B4: 7.23547	Sterimol/L: 20.5417

Surface and Volume Properties
Accessible surface: 625.692	Positive charged surface: 390.728	Negative charged surface: 234.964	Volume: 318.375
Hydrophobic surface: 440.708	Hydrophilic surface: 184.984

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