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TYGER-ZINC01437880

MMsINC code: MMs03950117

Type: Neutral
Formula: C₈H₉BrN₂

SMILES:

Brc1ccc(cc1)CC(N)=N

InChI:

InChI=1/C8H9BrN2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3008 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 213.078 g/mol	logS: -2.98962	SlogP: 1.92754	Reactive groups: 1

Topological Properties
Globularity: 0.136682	Sterimol/B1: 2.4202	Sterimol/B2: 2.67035	Sterimol/B3: 3.91548
Sterimol/B4: 4.81641	Sterimol/L: 12.2784

Surface and Volume Properties
Accessible surface: 373.848	Positive charged surface: 198.82	Negative charged surface: 175.028	Volume: 169.75
Hydrophobic surface: 259.676	Hydrophilic surface: 114.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03950118
TYGER-ZINC01437880