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MMsINC code: MMs01675849

Type: Tautomer
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)C(C(=N)C)C#N

InChI:

InChI=1/C17H17N3O3/c1-11(19)14(8-18)16(21)10-23-17(22)7-6-12-9-20-15-5-3-2-4-13(12)15/h2-5,9,14,19-20H,6-7,10H2,1H3/b19-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3658 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.00457	SlogP: 2.39222	Reactive groups: 1

Topological Properties
Globularity: 0.0347508	Sterimol/B1: 3.20182	Sterimol/B2: 3.45209	Sterimol/B3: 3.72654
Sterimol/B4: 5.56358	Sterimol/L: 18.3832

Surface and Volume Properties
Accessible surface: 592.346	Positive charged surface: 342.866	Negative charged surface: 245.096	Volume: 298.625
Hydrophobic surface: 367.411	Hydrophilic surface: 224.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01675847
ENAMINE-ZINC06566878