MMsINC Database Search


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

MMsINC code: MMs00755505

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

Brc1ccccc1CN\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C16H13BrN2O/c17-14-7-3-1-5-11(14)9-18-10-13-12-6-2-4-8-15(12)19-16(13)20/h1-8,10,18H,9H2,(H,19,20)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0107 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -4.61676	SlogP: 3.7983	Reactive groups: 0

Topological Properties
Globularity: 0.0539437	Sterimol/B1: 2.41291	Sterimol/B2: 3.84721	Sterimol/B3: 4.25031
Sterimol/B4: 6.15955	Sterimol/L: 16.3624

Surface and Volume Properties
Accessible surface: 523.668	Positive charged surface: 255.981	Negative charged surface: 267.687	Volume: 276.75
Hydrophobic surface: 445.497	Hydrophilic surface: 78.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00755506
CHEMBRIDGE-ZINC03877186