MMsINC Database Search


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MMsINC code: MMs03251028

Type: Neutral
Formula: C₆H₈BrN₂+

SMILES:

Brc1ccc([n+](c1)C)N

InChI:

InChI=1/C6H7BrN2/c1-9-4-5(7)2-3-6(9)8/h2-4,8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3187 kcal/mol

Physical Properties
Molecular Weight: 188.048 g/mol	logS: -1.11889	SlogP: 1.215	Reactive groups: 0

Topological Properties
Globularity: 0.0273791	Sterimol/B1: 2.17221	Sterimol/B2: 2.51316	Sterimol/B3: 2.67728
Sterimol/B4: 5.23151	Sterimol/L: 9.59901

Surface and Volume Properties
Accessible surface: 326.763	Positive charged surface: 189.33	Negative charged surface: 137.434	Volume: 143.125
Hydrophobic surface: 228.354	Hydrophilic surface: 98.409

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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Ions/Tautomers related molecules: no related molecules available.