MMsINC Database Search


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MMsINC code: MMs02768650

Type: Neutral
Formula: C₁₂H₈Br₂N₂O

SMILES:

Brc1ccc(Br)c(O)c1\C=N\c1ncccc1

InChI:

InChI=1/C12H8Br2N2O/c13-9-4-5-10(14)12(17)8(9)7-16-11-3-1-2-6-15-11/h1-7,17H/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8332 kcal/mol

Physical Properties
Molecular Weight: 356.017 g/mol	logS: -4.18157	SlogP: 4.0628	Reactive groups: 0

Topological Properties
Globularity: 0.00213249	Sterimol/B1: 2.20403	Sterimol/B2: 2.33845	Sterimol/B3: 3.93608
Sterimol/B4: 5.13683	Sterimol/L: 14.6184

Surface and Volume Properties
Accessible surface: 475.996	Positive charged surface: 215.147	Negative charged surface: 260.849	Volume: 246.625
Hydrophobic surface: 409.012	Hydrophilic surface: 66.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.