MMsINC Database Search


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

MMsINC code: MMs02502985

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)=13.2075 kcal/mol

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

Topological Properties
Globularity: 0.157647	Sterimol/B1: 3.39356	Sterimol/B2: 3.86483	Sterimol/B3: 4.91927
Sterimol/B4: 6.34395	Sterimol/L: 12.2241

Surface and Volume Properties
Accessible surface: 476.68	Positive charged surface: 237.039	Negative charged surface: 239.64	Volume: 260.375
Hydrophobic surface: 157.588	Hydrophilic surface: 319.092

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.