MMsINC Database Search


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MMsINC code: MMs01692283

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O(c1ccc(cc1)\C=C(\C#N)/c1nc2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C23H17N3O/c1-26-22-10-6-5-9-21(22)25-23(26)18(16-24)15-17-11-13-20(14-12-17)27-19-7-3-2-4-8-19/h2-15H,1H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.684 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -5.94736	SlogP: 5.78898	Reactive groups: 0

Topological Properties
Globularity: 0.0458806	Sterimol/B1: 2.48901	Sterimol/B2: 3.5425	Sterimol/B3: 4.53817
Sterimol/B4: 7.03742	Sterimol/L: 20.2962

Surface and Volume Properties
Accessible surface: 626.335	Positive charged surface: 353.026	Negative charged surface: 273.309	Volume: 348.875
Hydrophobic surface: 564.324	Hydrophilic surface: 62.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.