MMsINC Database Search


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

MMsINC code: MMs00050147

Type: Neutral
Formula: C₇H₆BrNO₃

SMILES:

Brc1cc(cc([N+](=O)[O-])c1O)C

InChI:

InChI=1/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6641 kcal/mol

Physical Properties
Molecular Weight: 232.033 g/mol	logS: -3.37747	SlogP: 2.37132	Reactive groups: 0

Topological Properties
Globularity: 0.0272096	Sterimol/B1: 2.0374	Sterimol/B2: 2.49664	Sterimol/B3: 4.23236
Sterimol/B4: 6.10675	Sterimol/L: 9.85928

Surface and Volume Properties
Accessible surface: 355.436	Positive charged surface: 128.284	Negative charged surface: 227.152	Volume: 161.625
Hydrophobic surface: 245.161	Hydrophilic surface: 110.275

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.