MMsINC Database Search


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

MMsINC code: MMs00516003

Type: Neutral
Formula: C₁₈H₁₉N₅O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc(-n2nnnc2)cc(OC)c1

InChI:

InChI=1/C18H19N5O5/c1-25-14-8-12(7-13(9-14)23-10-19-21-22-23)20-18(24)11-5-15(26-2)17(28-4)16(6-11)27-3/h5-10H,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.053 kcal/mol

Physical Properties
Molecular Weight: 385.38 g/mol	logS: -3.22484	SlogP: 1.949	Reactive groups: 0

Topological Properties
Globularity: 0.0423808	Sterimol/B1: 2.3335	Sterimol/B2: 2.59491	Sterimol/B3: 4.14588
Sterimol/B4: 9.68093	Sterimol/L: 17.1416

Surface and Volume Properties
Accessible surface: 642.68	Positive charged surface: 453.91	Negative charged surface: 155.168	Volume: 347.25
Hydrophobic surface: 530.509	Hydrophilic surface: 112.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.