MMsINC Database Search


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MMsINC code: MMs02348066

Type: Neutral
Formula: C₉H₈BrN

SMILES:

Brc1cc2c([nH]cc2C)cc1

InChI:

InChI=1/C9H8BrN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7974 kcal/mol

Physical Properties
Molecular Weight: 210.074 g/mol	logS: -2.92564	SlogP: 3.23882	Reactive groups: 0

Topological Properties
Globularity: 0.0174543	Sterimol/B1: 2.17347	Sterimol/B2: 2.51213	Sterimol/B3: 3.76675
Sterimol/B4: 5.34589	Sterimol/L: 10.3615

Surface and Volume Properties
Accessible surface: 361.755	Positive charged surface: 156.063	Negative charged surface: 199.886	Volume: 168.5
Hydrophobic surface: 312.462	Hydrophilic surface: 49.293

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.