MMsINC Database Search


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

MMsINC code: MMs02126470

Type: Neutral
Formula: C₉H₁₁BrN₂O₅

SMILES:

BrC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.973 kcal/mol

Physical Properties
Molecular Weight: 307.1 g/mol	logS: -1.43504	SlogP: -0.6484	Reactive groups: 0

Topological Properties
Globularity: 0.0689885	Sterimol/B1: 3.09809	Sterimol/B2: 3.12143	Sterimol/B3: 4.29165
Sterimol/B4: 5.45566	Sterimol/L: 12.4124

Surface and Volume Properties
Accessible surface: 443.676	Positive charged surface: 243.664	Negative charged surface: 200.011	Volume: 217.875
Hydrophobic surface: 232.191	Hydrophilic surface: 211.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.