MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03935068

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)N\N=C(/C)\c2ccc(-n3ccnc3)cc2)c1C

InChI:

InChI=1/C22H19N5O2/c1-15(17-8-10-19(11-9-17)27-13-12-23-14-27)24-25-22(28)20-16(2)29-26-21(20)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,25,28)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.984 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -5.52132	SlogP: 3.98972	Reactive groups: 0

Topological Properties
Globularity: 0.0741838	Sterimol/B1: 2.16031	Sterimol/B2: 3.51537	Sterimol/B3: 5.00835
Sterimol/B4: 10.3183	Sterimol/L: 19.0431

Surface and Volume Properties
Accessible surface: 668.375	Positive charged surface: 353.117	Negative charged surface: 315.258	Volume: 369.125
Hydrophobic surface: 556.956	Hydrophilic surface: 111.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.