MMsINC Database Search


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MMsINC code: MMs02609374

Type: Neutral
Formula: C₁₀H₈BrN₃

SMILES:

Brc1cnc(nc1)Nc1ccccc1

InChI:

InChI=1/C10H8BrN3/c11-8-6-12-10(13-7-8)14-9-4-2-1-3-5-9/h1-7H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3167 kcal/mol

Physical Properties
Molecular Weight: 250.099 g/mol	logS: -3.60019	SlogP: 2.9827	Reactive groups: 0

Topological Properties
Globularity: 0.0293118	Sterimol/B1: 2.63426	Sterimol/B2: 2.71625	Sterimol/B3: 3.14314
Sterimol/B4: 4.57682	Sterimol/L: 13.3481

Surface and Volume Properties
Accessible surface: 412.113	Positive charged surface: 214.939	Negative charged surface: 197.174	Volume: 199.25
Hydrophobic surface: 359.637	Hydrophilic surface: 52.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.