MMsINC Database Search


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MMsINC code: MMs00596917

Type: Neutral
Formula: C₁₄H₉BrN₂

SMILES:

Brc1cc2c(ncnc2-c2ccccc2)cc1

InChI:

InChI=1/C14H9BrN2/c15-11-6-7-13-12(8-11)14(17-9-16-13)10-4-2-1-3-5-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1252 kcal/mol

Physical Properties
Molecular Weight: 285.144 g/mol	logS: -5.61999	SlogP: 4.0593	Reactive groups: 0

Topological Properties
Globularity: 0.049672	Sterimol/B1: 2.83415	Sterimol/B2: 2.87378	Sterimol/B3: 5.32729
Sterimol/B4: 6.00937	Sterimol/L: 12.4284

Surface and Volume Properties
Accessible surface: 453.42	Positive charged surface: 207.4	Negative charged surface: 237.897	Volume: 231.5
Hydrophobic surface: 383.709	Hydrophilic surface: 69.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.