MMsINC Database Search


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

MMsINC code: MMs02677225

Type: Neutral
Formula: C₁₅H₁₁BrN₂

SMILES:

Brc1ccccc1Nc1nccc2c1cccc2

InChI:

InChI=1/C15H11BrN2/c16-13-7-3-4-8-14(13)18-15-12-6-2-1-5-11(12)9-10-17-15/h1-10H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2388 kcal/mol

Physical Properties
Molecular Weight: 299.171 g/mol	logS: -5.02659	SlogP: 4.7409	Reactive groups: 0

Topological Properties
Globularity: 0.0190277	Sterimol/B1: 2.49473	Sterimol/B2: 3.35836	Sterimol/B3: 4.42926
Sterimol/B4: 5.66544	Sterimol/L: 14.125

Surface and Volume Properties
Accessible surface: 469.071	Positive charged surface: 224.947	Negative charged surface: 234.435	Volume: 252.25
Hydrophobic surface: 455.612	Hydrophilic surface: 13.459

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.