MMsINC Database Search


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

MMsINC code: MMs03430457

Type: Neutral
Formula: C₁₆H₁₉N₅O₅

SMILES:

O(C)c1cc(cc(OC)c1NC(=O)CC(O)=O)Cc1cnc(nc1N)N

InChI:

InChI=1/C16H19N5O5/c1-25-10-4-8(3-9-7-19-16(18)21-15(9)17)5-11(26-2)14(10)20-12(22)6-13(23)24/h4-5,7H,3,6H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1402 kcal/mol

Physical Properties
Molecular Weight: 361.358 g/mol	logS: -2.62604	SlogP: 0.66217	Reactive groups: 0

Topological Properties
Globularity: 0.245028	Sterimol/B1: 2.32927	Sterimol/B2: 2.60978	Sterimol/B3: 6.31575
Sterimol/B4: 9.52747	Sterimol/L: 15.4634

Surface and Volume Properties
Accessible surface: 606.588	Positive charged surface: 465.832	Negative charged surface: 140.756	Volume: 322.5
Hydrophobic surface: 302.829	Hydrophilic surface: 303.759

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03430458
PUBCHEM-ZINC05888620