MMsINC Database Search


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

MMsINC code: MMs03109289

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1cc2c([nH]cc2CCNc2nc(ncc2)-c2cccnc2)cc1

InChI:

InChI=1/C20H19N5O/c1-26-16-4-5-18-17(11-16)14(13-24-18)6-9-22-19-7-10-23-20(25-19)15-3-2-8-21-12-15/h2-5,7-8,10-13,24H,6,9H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1276 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -3.99263	SlogP: 3.68307	Reactive groups: 0

Topological Properties
Globularity: 0.0575646	Sterimol/B1: 2.53726	Sterimol/B2: 3.46586	Sterimol/B3: 5.24466
Sterimol/B4: 8.67698	Sterimol/L: 18.9923

Surface and Volume Properties
Accessible surface: 636.829	Positive charged surface: 458.919	Negative charged surface: 167.764	Volume: 337.5
Hydrophobic surface: 507.745	Hydrophilic surface: 129.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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.