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MMsINC code: MMs01886928

Type: Ionized
Formula: C₂₁H₁₃N₄O₂-

SMILES:

O=C([O-])c1cc(-n2cccc2\C=C(\C#N)/c2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C21H14N4O2/c22-13-15(20-23-18-8-1-2-9-19(18)24-20)12-17-7-4-10-25(17)16-6-3-5-14(11-16)21(26)27/h1-12H,(H,23,24)(H,26,27)/p-1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8198 kcal/mol

Physical Properties
Molecular Weight: 353.361 g/mol	logS: -4.8145	SlogP: 2.78128	Reactive groups: 0

Topological Properties
Globularity: 0.0735557	Sterimol/B1: 3.94115	Sterimol/B2: 4.16484	Sterimol/B3: 4.60023
Sterimol/B4: 6.70667	Sterimol/L: 17.1053

Surface and Volume Properties
Accessible surface: 610.96	Positive charged surface: 276.495	Negative charged surface: 334.465	Volume: 332.375
Hydrophobic surface: 410.021	Hydrophilic surface: 200.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01886927
IBS-ZINC04561921