MMsINC Database Search


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

MMsINC code: MMs02628660

Type: Neutral
Formula: C₉H₁₁BrN₂O₄

SMILES:

BrC1=CN(C2OC(CC2)CO)C(=O)NC1=O

InChI:

InChI=1/C9H11BrN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(H,11,14,15)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.937 kcal/mol

Physical Properties
Molecular Weight: 291.101 g/mol	logS: -1.83935	SlogP: 0.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0816258	Sterimol/B1: 3.01616	Sterimol/B2: 3.53686	Sterimol/B3: 4.62791
Sterimol/B4: 5.47525	Sterimol/L: 11.5771

Surface and Volume Properties
Accessible surface: 423.402	Positive charged surface: 233.384	Negative charged surface: 190.018	Volume: 210
Hydrophobic surface: 255.29	Hydrophilic surface: 168.112

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

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.