MMsINC Database Search


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MMsINC code: MMs01301103

Type: Neutral
Formula: C₁₀H₉Br₂N₂+

SMILES:

Brc1cc(Br)c[n+]2c1ncc(C)c2C

InChI:

InChI=1/C10H9Br2N2/c1-6-4-13-10-9(12)3-8(11)5-14(10)7(6)2/h3-5H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6078 kcal/mol

Physical Properties
Molecular Weight: 317.004 g/mol	logS: -4.53618	SlogP: 2.96214	Reactive groups: 0

Topological Properties
Globularity: 0.0235005	Sterimol/B1: 2.17455	Sterimol/B2: 2.51239	Sterimol/B3: 4.90923
Sterimol/B4: 5.01682	Sterimol/L: 11.2739

Surface and Volume Properties
Accessible surface: 427.302	Positive charged surface: 184.501	Negative charged surface: 242.801	Volume: 219.375
Hydrophobic surface: 394.217	Hydrophilic surface: 33.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.