MMsINC Database Search


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MMsINC code: MMs01979059

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O1c2c(C=C(\C=C(\C#N)/C3=NC(=O)c4c(N3)cccc4)C1C)cccc2

InChI:

InChI=1/C21H15N3O2/c1-13-15(10-14-6-2-5-9-19(14)26-13)11-16(12-22)20-23-18-8-4-3-7-17(18)21(25)24-20/h2-11,13H,1H3,(H,23,24,25)/b16-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.02 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -5.89397	SlogP: 3.96528	Reactive groups: 0

Topological Properties
Globularity: 0.158991	Sterimol/B1: 2.36563	Sterimol/B2: 3.87385	Sterimol/B3: 6.04864
Sterimol/B4: 7.63934	Sterimol/L: 13.8107

Surface and Volume Properties
Accessible surface: 556.532	Positive charged surface: 316.373	Negative charged surface: 240.159	Volume: 322.25
Hydrophobic surface: 420.144	Hydrophilic surface: 136.388

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.