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MMsINC code: MMs02184496

Type: Ionized
Formula: C₁₇H₁₂N₅O₂-

SMILES:

O=C([O-])c1ccc(N\N=C(\C#N)/c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C17H13N5O2/c1-22-15-5-3-2-4-13(15)19-16(22)14(10-18)21-20-12-8-6-11(7-9-12)17(23)24/h2-9,20H,1H3,(H,23,24)/p-1/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6184 kcal/mol

Physical Properties
Molecular Weight: 318.316 g/mol	logS: -4.05846	SlogP: 1.63578	Reactive groups: 0

Topological Properties
Globularity: 0.0176965	Sterimol/B1: 2.25907	Sterimol/B2: 3.31335	Sterimol/B3: 3.38147
Sterimol/B4: 7.18957	Sterimol/L: 18.0755

Surface and Volume Properties
Accessible surface: 552.839	Positive charged surface: 281.656	Negative charged surface: 271.183	Volume: 294.75
Hydrophobic surface: 365.873	Hydrophilic surface: 186.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02184495
MDPI-ZINC04235592