MMsINC Database Search


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

MMsINC code: MMs00630872

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C16H11BrN2O/c17-12-5-1-4-11(10-12)16(20)19-15-8-2-7-14-13(15)6-3-9-18-14/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0745 kcal/mol

Physical Properties
Molecular Weight: 327.181 g/mol	logS: -5.0338	SlogP: 4.2496	Reactive groups: 0

Topological Properties
Globularity: 0.0195518	Sterimol/B1: 2.1032	Sterimol/B2: 3.73097	Sterimol/B3: 4.35313
Sterimol/B4: 5.97466	Sterimol/L: 14.2992

Surface and Volume Properties
Accessible surface: 507.087	Positive charged surface: 231.508	Negative charged surface: 270.014	Volume: 268.875
Hydrophobic surface: 453.3	Hydrophilic surface: 53.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.