MMsINC Database Search


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MMsINC code: MMs00366410

Type: Ionized
Formula: C₂₂H₁₇N₄O₂-

SMILES:

O=C([O-])c1ccc(N\N=C\c2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H18N4O2/c27-22(28)17-10-12-18(13-11-17)25-23-14-21-24-19-8-4-5-9-20(19)26(21)15-16-6-2-1-3-7-16/h1-14,25H,15H2,(H,27,28)/p-1/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4432 kcal/mol

Physical Properties
Molecular Weight: 369.404 g/mol	logS: -5.15019	SlogP: 3.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0502887	Sterimol/B1: 2.58969	Sterimol/B2: 2.65442	Sterimol/B3: 5.05887
Sterimol/B4: 10.5201	Sterimol/L: 17.9024

Surface and Volume Properties
Accessible surface: 651.488	Positive charged surface: 340.956	Negative charged surface: 310.532	Volume: 357.875
Hydrophobic surface: 495.493	Hydrophilic surface: 155.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00366409
ASINEX-ZINC04725927