MMsINC Database Search


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

MMsINC code: MMs03915159

Type: Neutral
Formula: C₁₂H₁₁N₃O₅

SMILES:

Oc1c(C=C2C(=O)NC(=O)NC2=O)c(cnc1C)CO

InChI:

InChI=1/C12H11N3O5/c1-5-9(17)7(6(4-16)3-13-5)2-8-10(18)14-12(20)15-11(8)19/h2-3,16-17H,4H2,1H3,(H2,14,15,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2374 kcal/mol

Physical Properties
Molecular Weight: 277.236 g/mol	logS: -1.27542	SlogP: -0.39628	Reactive groups: 0

Topological Properties
Globularity: 0.13063	Sterimol/B1: 2.11019	Sterimol/B2: 3.46672	Sterimol/B3: 3.64266
Sterimol/B4: 8.50359	Sterimol/L: 11.8987

Surface and Volume Properties
Accessible surface: 452.344	Positive charged surface: 294.136	Negative charged surface: 158.208	Volume: 230
Hydrophobic surface: 181.866	Hydrophilic surface: 270.478

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.