MMsINC Database Search


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

MMsINC code: MMs01755037

Type: Neutral
Formula: C₁₂H₁₁BrN₂O

SMILES:

Brc1ccc(nc1)NCc1ccccc1O

InChI:

InChI=1/C12H11BrN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h1-6,8,16H,7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6666 kcal/mol

Physical Properties
Molecular Weight: 279.137 g/mol	logS: -2.7308	SlogP: 3.4282	Reactive groups: 0

Topological Properties
Globularity: 0.0779993	Sterimol/B1: 2.59016	Sterimol/B2: 2.76428	Sterimol/B3: 3.72691
Sterimol/B4: 4.90998	Sterimol/L: 15.651

Surface and Volume Properties
Accessible surface: 464.919	Positive charged surface: 235.323	Negative charged surface: 229.596	Volume: 227.5
Hydrophobic surface: 381.418	Hydrophilic surface: 83.501

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.