MMsINC Database Search


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MMsINC code: MMs02995410

Type: Neutral
Formula: C₁₁H₉BrN₂

SMILES:

Brc1ccc(cc1)-c1cnc(nc1)C

InChI:

InChI=1/C11H9BrN2/c1-8-13-6-10(7-14-8)9-2-4-11(12)5-3-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9273 kcal/mol

Physical Properties
Molecular Weight: 249.111 g/mol	logS: -3.7968	SlogP: 3.21452	Reactive groups: 0

Topological Properties
Globularity: 0.00703907	Sterimol/B1: 2.16752	Sterimol/B2: 2.51207	Sterimol/B3: 3.63193
Sterimol/B4: 3.63234	Sterimol/L: 14.4631

Surface and Volume Properties
Accessible surface: 419.412	Positive charged surface: 199.659	Negative charged surface: 209.133	Volume: 205.625
Hydrophobic surface: 383.921	Hydrophilic surface: 35.491

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.