MMsINC Database Search


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MMsINC code: MMs03108848

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)C(=O)N\N=C\c2cc(O)ccc2)cc1

InChI:

InChI=1/C17H17N3O4/c1-2-24-15-8-6-13(7-9-15)19-16(22)17(23)20-18-11-12-4-3-5-14(21)10-12/h3-11,21H,2H2,1H3,(H,19,22)(H,20,23)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.754 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.78232	SlogP: 1.8797	Reactive groups: 0

Topological Properties
Globularity: 0.00672665	Sterimol/B1: 2.621	Sterimol/B2: 2.94305	Sterimol/B3: 3.07621
Sterimol/B4: 4.61757	Sterimol/L: 22.1366

Surface and Volume Properties
Accessible surface: 622.639	Positive charged surface: 386.167	Negative charged surface: 236.472	Volume: 306.875
Hydrophobic surface: 406.55	Hydrophilic surface: 216.089

Pharmacophoric Properties
Hydrogen bond donors: 3	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.