MMsINC Database Search


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MMsINC code: MMs00822266

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1cc(O)ccc1/C(=N\NC(=O)c1c2c([nH]c1)cccc2)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.522 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.41031	SlogP: 2.7331	Reactive groups: 0

Topological Properties
Globularity: 0.00402291	Sterimol/B1: 1.969	Sterimol/B2: 2.15211	Sterimol/B3: 2.51011
Sterimol/B4: 6.84349	Sterimol/L: 18.148

Surface and Volume Properties
Accessible surface: 550.507	Positive charged surface: 308.974	Negative charged surface: 235.914	Volume: 287.375
Hydrophobic surface: 367.076	Hydrophilic surface: 183.431

Pharmacophoric Properties
Hydrogen bond donors: 4	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.