MMsINC Database Search


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MMsINC code: MMs03889076

Type: Neutral
Formula: C₉H₆BrN

SMILES:

Br\C(=C\C#N)\c1ccccc1

InChI:

InChI=1/C9H6BrN/c10-9(6-7-11)8-4-2-1-3-5-8/h1-6H/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0864 kcal/mol

Physical Properties
Molecular Weight: 208.058 g/mol	logS: -3.40071	SlogP: 2.94598	Reactive groups: 0

Topological Properties
Globularity: 1.56955e-07	Sterimol/B1: 2.16509	Sterimol/B2: 2.16691	Sterimol/B3: 3.55503
Sterimol/B4: 4.73723	Sterimol/L: 12.0645

Surface and Volume Properties
Accessible surface: 357.142	Positive charged surface: 132.478	Negative charged surface: 224.664	Volume: 166.875
Hydrophobic surface: 282.046	Hydrophilic surface: 75.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.