MMsINC Database Search


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MMsINC code: MMs01677813

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1ccccc1N=Nc1ccc(NC(=O)CO)cc1C

InChI:

InChI=1/C16H17N3O3/c1-11-9-12(17-16(21)10-20)7-8-13(11)18-19-14-5-3-4-6-15(14)22-2/h3-9,20H,10H2,1-2H3,(H,17,21)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.289 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.48808	SlogP: 3.34982	Reactive groups: 0

Topological Properties
Globularity: 0.0113185	Sterimol/B1: 2.10707	Sterimol/B2: 2.50733	Sterimol/B3: 2.55955
Sterimol/B4: 8.93488	Sterimol/L: 17.5455

Surface and Volume Properties
Accessible surface: 565.483	Positive charged surface: 373.197	Negative charged surface: 192.286	Volume: 286
Hydrophobic surface: 458.169	Hydrophilic surface: 107.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.