MMsINC Database Search


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

MMsINC code: MMs02461811

Type: Neutral
Formula: C₁₂H₁₉N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CN(C)C)C(=O)NC1=O

InChI:

InChI=1/C12H19N3O5/c1-14(2)4-7-5-15(12(19)13-11(7)18)10-3-8(17)9(6-16)20-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,18,19)/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.086 kcal/mol

Physical Properties
Molecular Weight: 285.3 g/mol	logS: -0.18344	SlogP: -1.5481	Reactive groups: 0

Topological Properties
Globularity: 0.128635	Sterimol/B1: 3.04402	Sterimol/B2: 3.62748	Sterimol/B3: 3.89735
Sterimol/B4: 6.81024	Sterimol/L: 12.5729

Surface and Volume Properties
Accessible surface: 476.188	Positive charged surface: 368.046	Negative charged surface: 108.143	Volume: 254.125
Hydrophobic surface: 258.103	Hydrophilic surface: 218.085

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02461812
NCID-ZINC05437225