MMsINC Database Search


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MMsINC code: MMs00003823

Type: Neutral
Formula: C₈H₆BrN

SMILES:

Brc1cc2c([nH]cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2447 kcal/mol

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

Topological Properties
Globularity: 2.70328e-07	Sterimol/B1: 2.16475	Sterimol/B2: 2.16725	Sterimol/B3: 3.19174
Sterimol/B4: 4.71687	Sterimol/L: 10.998

Surface and Volume Properties
Accessible surface: 334.824	Positive charged surface: 129.386	Negative charged surface: 199.627	Volume: 149
Hydrophobic surface: 282.506	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.