MMsINC Database Search


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MMsINC code: MMs00602965

Type: Neutral
Formula: C₁₁H₇BrN₂

SMILES:

Brc1ccc(cc1)C(=C(C#N)C#N)C

InChI:

InChI=1/C11H7BrN2/c1-8(10(6-13)7-14)9-2-4-11(12)5-3-9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4061 kcal/mol

Physical Properties
Molecular Weight: 247.095 g/mol	logS: -4.04938	SlogP: 3.26977	Reactive groups: 0

Topological Properties
Globularity: 0.139795	Sterimol/B1: 2.2335	Sterimol/B2: 2.27422	Sterimol/B3: 4.07659
Sterimol/B4: 6.2163	Sterimol/L: 13.5379

Surface and Volume Properties
Accessible surface: 418.909	Positive charged surface: 162.646	Negative charged surface: 256.263	Volume: 205.5
Hydrophobic surface: 284.957	Hydrophilic surface: 133.952

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.