MMsINC Database Search


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

MMsINC code: MMs00958523

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

OC(=O)Cc1ccc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)cc1

InChI:

InChI=1/C21H19N5O2/c1-13-11-14(2)26(25-13)21-20(23-17-5-3-4-6-18(17)24-21)22-16-9-7-15(8-10-16)12-19(27)28/h3-11H,12H2,1-2H3,(H,22,23)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.819 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -3.73848	SlogP: 3.80301	Reactive groups: 0

Topological Properties
Globularity: 0.030027	Sterimol/B1: 1.969	Sterimol/B2: 2.92505	Sterimol/B3: 3.32689
Sterimol/B4: 11.991	Sterimol/L: 16.8486

Surface and Volume Properties
Accessible surface: 640.21	Positive charged surface: 396.388	Negative charged surface: 243.822	Volume: 351.75
Hydrophobic surface: 494.99	Hydrophilic surface: 145.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00958524
CHEMDIV-ZINC04835046