MMsINC Database Search


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

MMsINC code: MMs01866775

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O(CCCC)c1ccc(-n2c3nc4c(nc3nc2N)cccc4)cc1

InChI:

InChI=1/C19H19N5O/c1-2-3-12-25-14-10-8-13(9-11-14)24-18-17(23-19(24)20)21-15-6-4-5-7-16(15)22-18/h4-11H,2-3,12H2,1H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.724 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -6.71297	SlogP: 3.7298	Reactive groups: 0

Topological Properties
Globularity: 0.030519	Sterimol/B1: 2.91623	Sterimol/B2: 3.97813	Sterimol/B3: 4.33922
Sterimol/B4: 7.55083	Sterimol/L: 18.8478

Surface and Volume Properties
Accessible surface: 616.681	Positive charged surface: 403.125	Negative charged surface: 213.556	Volume: 324.25
Hydrophobic surface: 451.866	Hydrophilic surface: 164.815

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.