MMsINC Database Search


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MMsINC code: MMs00104730

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O3/c1-23-16-8-7-12(9-17(16)24-2)10-20-21-18(22)14-11-19-15-6-4-3-5-13(14)15/h3-11,19H,1-2H3,(H,21,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.644 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.92881	SlogP: 2.949	Reactive groups: 0

Topological Properties
Globularity: 0.00301197	Sterimol/B1: 1.969	Sterimol/B2: 2.37273	Sterimol/B3: 2.3781
Sterimol/B4: 7.58103	Sterimol/L: 18.9851

Surface and Volume Properties
Accessible surface: 604.225	Positive charged surface: 400.036	Negative charged surface: 198.237	Volume: 309.875
Hydrophobic surface: 462.87	Hydrophilic surface: 141.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.