MMsINC Database Search


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MMsINC code: MMs02805585

Type: Neutral
Formula: C₁₀H₇BrN₂

SMILES:

Brc1ccc(cc1)-c1ncncc1

InChI:

InChI=1/C10H7BrN2/c11-9-3-1-8(2-4-9)10-5-6-12-7-13-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8563 kcal/mol

Physical Properties
Molecular Weight: 235.084 g/mol	logS: -3.77331	SlogP: 2.9061	Reactive groups: 0

Topological Properties
Globularity: 2.77087e-07	Sterimol/B1: 2.16404	Sterimol/B2: 2.16796	Sterimol/B3: 2.52008
Sterimol/B4: 4.88361	Sterimol/L: 12.8635

Surface and Volume Properties
Accessible surface: 384.056	Positive charged surface: 187.976	Negative charged surface: 190.544	Volume: 188.75
Hydrophobic surface: 320.831	Hydrophilic surface: 63.225

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.