MMsINC Database Search


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

MMsINC code: MMs00278005

Type: Neutral
Formula: C₁₄H₁₀BrN₃O₅

SMILES:

Brc1cc(ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C14H10BrN3O5/c1-8-2-5-12(11(15)6-8)16-14(19)10-4-3-9(17(20)21)7-13(10)18(22)23/h2-7H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.166 kcal/mol

Physical Properties
Molecular Weight: 380.154 g/mol	logS: -6.49964	SlogP: 3.82622	Reactive groups: 0

Topological Properties
Globularity: 0.0610318	Sterimol/B1: 3.39313	Sterimol/B2: 3.95366	Sterimol/B3: 4.95397
Sterimol/B4: 5.00743	Sterimol/L: 16.5912

Surface and Volume Properties
Accessible surface: 536.425	Positive charged surface: 182.815	Negative charged surface: 353.61	Volume: 278.875
Hydrophobic surface: 367.965	Hydrophilic surface: 168.46

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.