MMsINC Database Search


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MMsINC code: MMs00854963

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1c(nc(C#N)c1NCc1ccc(cc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N3O2/c1-13-3-5-14(6-4-13)12-21-19-17(11-20)22-18(24-19)15-7-9-16(23-2)10-8-15/h3-10,21H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4921 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.78884	SlogP: 4.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0281693	Sterimol/B1: 3.21692	Sterimol/B2: 3.61792	Sterimol/B3: 3.61807
Sterimol/B4: 7.67949	Sterimol/L: 19.5337

Surface and Volume Properties
Accessible surface: 619.932	Positive charged surface: 387.308	Negative charged surface: 232.624	Volume: 316
Hydrophobic surface: 470.653	Hydrophilic surface: 149.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.