MMsINC Database Search


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

MMsINC code: MMs01873154

Type: Neutral
Formula: C₁₉H₂₀N₄O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=CNC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H20N4O5/c1-22-16(24)13(17(25)23(2)19(22)27)10-21-15(18(26)28-3)8-11-9-20-14-7-5-4-6-12(11)14/h4-7,9-10,15,20-21H,8H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7655 kcal/mol

Physical Properties
Molecular Weight: 384.392 g/mol	logS: -2.89235	SlogP: 0.77587	Reactive groups: 0

Topological Properties
Globularity: 0.213933	Sterimol/B1: 2.4209	Sterimol/B2: 5.13705	Sterimol/B3: 6.46932
Sterimol/B4: 8.1579	Sterimol/L: 13.5916

Surface and Volume Properties
Accessible surface: 611.764	Positive charged surface: 431.737	Negative charged surface: 177.267	Volume: 347.5
Hydrophobic surface: 451.137	Hydrophilic surface: 160.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.