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MMsINC code: MMs00763457

Type: Tautomer
Formula: C₁₂H₁₂BrN₂+

SMILES:

Brc1ccc([nH+]c1)NCc1ccccc1

InChI:

InChI=1/C12H11BrN2/c13-11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6268 kcal/mol

Physical Properties
Molecular Weight: 264.146 g/mol	logS: -3.06836	SlogP: 3.1417	Reactive groups: 0

Topological Properties
Globularity: 0.08645	Sterimol/B1: 3.41302	Sterimol/B2: 3.64391	Sterimol/B3: 3.64651
Sterimol/B4: 3.92517	Sterimol/L: 15.6784

Surface and Volume Properties
Accessible surface: 461.128	Positive charged surface: 248.262	Negative charged surface: 212.865	Volume: 226.75
Hydrophobic surface: 392.349	Hydrophilic surface: 68.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs00763456
CHEMBRIDGE-ZINC04147069