MMsINC Database Search


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

MMsINC code: MMs03769269

Type: Neutral
Formula: C₁₀H₁₃BrFN₅O₄

SMILES:

BrC1(C)C(N=[N+]=[N-])N(C2OC(CO)C(F)C2)C(=O)NC1=O

InChI:

InChI=1/C10H13BrFN5O4/c1-10(11)7(15-16-13)17(9(20)14-8(10)19)6-2-4(12)5(3-18)21-6/h4-7,18H,2-3H2,1H3,(H,14,19,20)/t4-,5+,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6168 kcal/mol

Physical Properties
Molecular Weight: 366.147 g/mol	logS: -1.99721	SlogP: 1.6134	Reactive groups: 1

Topological Properties
Globularity: 0.221356	Sterimol/B1: 2.14121	Sterimol/B2: 3.11068	Sterimol/B3: 5.10582
Sterimol/B4: 7.18561	Sterimol/L: 13.2264

Surface and Volume Properties
Accessible surface: 490.099	Positive charged surface: 232.716	Negative charged surface: 257.383	Volume: 257.75
Hydrophobic surface: 149.95	Hydrophilic surface: 340.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.