MMsINC Database Search


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MMsINC code: MMs00002974

Type: Neutral
Formula: C₈H₆BrN

SMILES:

Brc1c2c([nH]cc2)ccc1

InChI:

InChI=1/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6157 kcal/mol

Physical Properties
Molecular Weight: 196.047 g/mol	logS: -2.76517	SlogP: 2.9304	Reactive groups: 0

Topological Properties
Globularity: 2.94463e-07	Sterimol/B1: 2.16508	Sterimol/B2: 2.16692	Sterimol/B3: 3.24593
Sterimol/B4: 6.16274	Sterimol/L: 9.5462

Surface and Volume Properties
Accessible surface: 329.199	Positive charged surface: 128.799	Negative charged surface: 194.864	Volume: 149
Hydrophobic surface: 276.881	Hydrophilic surface: 52.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.