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MMsINC code: MMs00826222

Type: Tautomer
Formula: C₁₂H₁₁BrClN₂+

SMILES:

Brc1ccc([nH+]c1)NCc1ccc(Cl)cc1

InChI:

InChI=1/C12H10BrClN2/c13-10-3-6-12(16-8-10)15-7-9-1-4-11(14)5-2-9/h1-6,8H,7H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2898 kcal/mol

Physical Properties
Molecular Weight: 298.591 g/mol	logS: -3.80265	SlogP: 3.7951	Reactive groups: 0

Topological Properties
Globularity: 0.0844443	Sterimol/B1: 2.43598	Sterimol/B2: 3.23164	Sterimol/B3: 4.10521
Sterimol/B4: 4.85539	Sterimol/L: 16.8587

Surface and Volume Properties
Accessible surface: 485.003	Positive charged surface: 225.605	Negative charged surface: 259.398	Volume: 242.875
Hydrophobic surface: 414.822	Hydrophilic surface: 70.181

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

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Parent related molecule:

MMs00826221
CHEMBRIDGE-ZINC05012707