MMsINC Database Search


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

MMsINC code: MMs02382047

Type: Neutral
Formula: C₁₁H₁₂Br₂N₄O₅

SMILES:

BrCCN(CCBr)c1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H12Br2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.506 kcal/mol

Physical Properties
Molecular Weight: 440.048 g/mol	logS: -5.33193	SlogP: 2.1981	Reactive groups: 1

Topological Properties
Globularity: 0.390507	Sterimol/B1: 3.85182	Sterimol/B2: 6.0496	Sterimol/B3: 6.14309
Sterimol/B4: 6.23663	Sterimol/L: 11.0719

Surface and Volume Properties
Accessible surface: 543.556	Positive charged surface: 177.22	Negative charged surface: 366.336	Volume: 293.75
Hydrophobic surface: 122.909	Hydrophilic surface: 420.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.