MMsINC Database Search


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MMsINC code: MMs00104731

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1O)\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15N3O3/c1-23-16-7-6-11(8-15(16)21)9-19-20-17(22)13-10-18-14-5-3-2-4-12(13)14/h2-10,18,21H,1H3,(H,20,22)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5356 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.51648	SlogP: 2.646	Reactive groups: 0

Topological Properties
Globularity: 0.00235876	Sterimol/B1: 2.36492	Sterimol/B2: 2.38395	Sterimol/B3: 2.7705
Sterimol/B4: 6.23097	Sterimol/L: 19.0707

Surface and Volume Properties
Accessible surface: 576.424	Positive charged surface: 356.693	Negative charged surface: 213.778	Volume: 291.125
Hydrophobic surface: 396.331	Hydrophilic surface: 180.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.