MMsINC Database Search


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MMsINC code: MMs00376647

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1cc(nc(N)c1C#N)-c1cc(ccc1C)C

InChI:

InChI=1/C21H17N3O2/c1-12-3-4-13(2)15(7-12)18-9-16(17(10-22)21(23)24-18)14-5-6-19-20(8-14)26-11-25-19/h3-9H,11H2,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.875 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.23431	SlogP: 4.21502	Reactive groups: 0

Topological Properties
Globularity: 0.038613	Sterimol/B1: 1.969	Sterimol/B2: 3.2498	Sterimol/B3: 3.44076
Sterimol/B4: 9.71661	Sterimol/L: 16.4945

Surface and Volume Properties
Accessible surface: 592.43	Positive charged surface: 355.093	Negative charged surface: 228.152	Volume: 326.375
Hydrophobic surface: 411.837	Hydrophilic surface: 180.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.