MMsINC Database Search


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MMsINC code: MMs02900236

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O(C)c1cc(\C=N\NC(=O)C(=O)Nc2ccc(OC)cc2)c(O)cc1

InChI:

InChI=1/C17H17N3O5/c1-24-13-5-3-12(4-6-13)19-16(22)17(23)20-18-10-11-9-14(25-2)7-8-15(11)21/h3-10,21H,1-2H3,(H,19,22)(H,20,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.774 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -3.50549	SlogP: 1.4982	Reactive groups: 0

Topological Properties
Globularity: 0.00769589	Sterimol/B1: 2.53929	Sterimol/B2: 3.15366	Sterimol/B3: 3.55911
Sterimol/B4: 4.40989	Sterimol/L: 22.7641

Surface and Volume Properties
Accessible surface: 618.111	Positive charged surface: 426.741	Negative charged surface: 191.37	Volume: 313.625
Hydrophobic surface: 437.957	Hydrophilic surface: 180.154

Pharmacophoric Properties
Hydrogen bond donors: 3	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.