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MMsINC code: MMs00764364

Type: Tautomer
Formula: C₁₄H₁₂BrN₂+

SMILES:

Brc1ccc(cc1)-c1[nH+]c2c([nH]1)cc(cc2)C

InChI:

InChI=1/C14H11BrN2/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6825 kcal/mol

Physical Properties
Molecular Weight: 288.168 g/mol	logS: -6.03016	SlogP: 3.71992	Reactive groups: 0

Topological Properties
Globularity: 0.0167608	Sterimol/B1: 2.35787	Sterimol/B2: 2.696	Sterimol/B3: 2.89311
Sterimol/B4: 5.14686	Sterimol/L: 16.3716

Surface and Volume Properties
Accessible surface: 484.026	Positive charged surface: 245.806	Negative charged surface: 238.22	Volume: 245.875
Hydrophobic surface: 419.706	Hydrophilic surface: 64.32

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:

MMs00764363
CHEMBRIDGE-ZINC04170147