MMsINC Database Search


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MMsINC code: MMs02523486

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1c2c(N(CC(=O)Nc3ncc(cc3)C)C(=O)C1C)cccc2

InChI:

InChI=1/C17H17N3O3/c1-11-7-8-15(18-9-11)19-16(21)10-20-13-5-3-4-6-14(13)23-12(2)17(20)22/h3-9,12H,10H2,1-2H3,(H,18,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2421 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.21743	SlogP: 2.14262	Reactive groups: 0

Topological Properties
Globularity: 0.130709	Sterimol/B1: 2.33946	Sterimol/B2: 5.04316	Sterimol/B3: 5.63868
Sterimol/B4: 5.96773	Sterimol/L: 15.0165

Surface and Volume Properties
Accessible surface: 565.461	Positive charged surface: 364.153	Negative charged surface: 201.308	Volume: 293
Hydrophobic surface: 451.674	Hydrophilic surface: 113.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.