MMsINC Database Search


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MMsINC code: MMs00584389

Type: Neutral
Formula: C₁₀H₅BrN₂

SMILES:

Brc1cc(ccc1)C=C(C#N)C#N

InChI:

InChI=1/C10H5BrN2/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1031 kcal/mol

Physical Properties
Molecular Weight: 233.068 g/mol	logS: -3.71898	SlogP: 2.87967	Reactive groups: 0

Topological Properties
Globularity: 0.0452536	Sterimol/B1: 2.83067	Sterimol/B2: 3.00835	Sterimol/B3: 3.04406
Sterimol/B4: 6.22543	Sterimol/L: 12.0235

Surface and Volume Properties
Accessible surface: 386.924	Positive charged surface: 140.607	Negative charged surface: 246.317	Volume: 185.5
Hydrophobic surface: 249.958	Hydrophilic surface: 136.966

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.