MMsINC Database Search


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MMsINC code: MMs02656652

Type: Neutral
Formula: C₉H₅Br₂N

SMILES:

Brc1c2c(cccc2)c(Br)nc1

InChI:

InChI=1/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3197 kcal/mol

Physical Properties
Molecular Weight: 286.954 g/mol	logS: -4.49666	SlogP: 3.7598	Reactive groups: 0

Topological Properties
Globularity: 2.3317e-07	Sterimol/B1: 2.16501	Sterimol/B2: 2.16735	Sterimol/B3: 3.96963
Sterimol/B4: 6.76945	Sterimol/L: 9.96616

Surface and Volume Properties
Accessible surface: 372.692	Positive charged surface: 112.952	Negative charged surface: 248.669	Volume: 189
Hydrophobic surface: 355.567	Hydrophilic surface: 17.125

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