MMsINC Database Search


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MMsINC code: MMs00044985

Type: Neutral
Formula: C₁₀H₈BrN

SMILES:

BrCc1nccc2c1cccc2

InChI:

InChI=1/C10H8BrN/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2878 kcal/mol

Physical Properties
Molecular Weight: 222.085 g/mol	logS: -3.22463	SlogP: 3.3961	Reactive groups: 1

Topological Properties
Globularity: 0.0460796	Sterimol/B1: 2.21368	Sterimol/B2: 3.57031	Sterimol/B3: 3.81127
Sterimol/B4: 5.44392	Sterimol/L: 10.3049

Surface and Volume Properties
Accessible surface: 369.385	Positive charged surface: 177.595	Negative charged surface: 182.134	Volume: 179.5
Hydrophobic surface: 264.708	Hydrophilic surface: 104.677

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.