MMsINC Database Search


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MMsINC code: MMs03645765

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C16H17N3O5/c1-11(2)12-3-5-13(6-4-12)23-10-15(20)18-17-9-14-7-8-16(24-14)19(21)22/h3-9,11H,10H2,1-2H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.014 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -5.97239	SlogP: 2.8403	Reactive groups: 0

Topological Properties
Globularity: 0.0151753	Sterimol/B1: 2.37404	Sterimol/B2: 3.55564	Sterimol/B3: 4.8739
Sterimol/B4: 5.29446	Sterimol/L: 21.1624

Surface and Volume Properties
Accessible surface: 616.536	Positive charged surface: 341.374	Negative charged surface: 275.162	Volume: 301.75
Hydrophobic surface: 364.777	Hydrophilic surface: 251.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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.