MMsINC Database Search


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

MMsINC code: MMs02479141

Type: Neutral
Formula: C₉H₁₂BrN₅O₅

SMILES:

BrC1C(N=[N+]=[N-])N(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H12BrN5O5/c10-6-7(13-14-11)15(9(19)12-8(6)18)5-1-3(17)4(2-16)20-5/h3-7,16-17H,1-2H2,(H,12,18,19)/t3-,4-,5+,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2229 kcal/mol

Physical Properties
Molecular Weight: 350.129 g/mol	logS: -1.14377	SlogP: -0.1738	Reactive groups: 1

Topological Properties
Globularity: 0.181934	Sterimol/B1: 2.37164	Sterimol/B2: 3.4389	Sterimol/B3: 3.91511
Sterimol/B4: 7.25811	Sterimol/L: 11.7089

Surface and Volume Properties
Accessible surface: 451.614	Positive charged surface: 229.902	Negative charged surface: 221.712	Volume: 242
Hydrophobic surface: 116.73	Hydrophilic surface: 334.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.