MMsINC Database Search


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

MMsINC code: MMs01356043

Type: Neutral
Formula: C₁₃H₉BrN₂O₂

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(N)cc2

InChI:

InChI=1/C13H9BrN2O2/c14-9-5-7(1-3-11(9)17)13-16-10-6-8(15)2-4-12(10)18-13/h1-6,17H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0554 kcal/mol

Physical Properties
Molecular Weight: 305.131 g/mol	logS: -5.14987	SlogP: 3.5451	Reactive groups: 0

Topological Properties
Globularity: 0.00172072	Sterimol/B1: 2.19436	Sterimol/B2: 2.20224	Sterimol/B3: 2.99423
Sterimol/B4: 6.3156	Sterimol/L: 15.2298

Surface and Volume Properties
Accessible surface: 472.512	Positive charged surface: 237.621	Negative charged surface: 234.892	Volume: 236.625
Hydrophobic surface: 331.021	Hydrophilic surface: 141.491

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