MMsINC Database Search


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MMsINC code: MMs02656676

Type: Neutral
Formula: C₁₀H₇BrN₂

SMILES:

Brc1cncnc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6406 kcal/mol

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

Topological Properties
Globularity: 0.0494122	Sterimol/B1: 2.6104	Sterimol/B2: 3.27434	Sterimol/B3: 3.59173
Sterimol/B4: 4.67965	Sterimol/L: 11.374

Surface and Volume Properties
Accessible surface: 375.752	Positive charged surface: 197.07	Negative charged surface: 176.43	Volume: 184.625
Hydrophobic surface: 311.534	Hydrophilic surface: 64.218

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.