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IBS-ZINC04730367

MMsINC code: MMs01890354

Type: Tautomer
Formula: C₇H₆BrN₃

SMILES:

Brc1cc2[nH]c(nc2nc1)C

InChI:

InChI=1/C7H6BrN3/c1-4-10-6-2-5(8)3-9-7(6)11-4/h2-3H,1H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1902 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 212.05 g/mol	logS: -2.86618	SlogP: 2.02882	Reactive groups: 0

Topological Properties
Globularity: 0.0143816	Sterimol/B1: 2.16597	Sterimol/B2: 2.51272	Sterimol/B3: 3.39466
Sterimol/B4: 3.7822	Sterimol/L: 11.8469

Surface and Volume Properties
Accessible surface: 350.111	Positive charged surface: 173.867	Negative charged surface: 176.244	Volume: 156.375
Hydrophobic surface: 278.562	Hydrophilic surface: 71.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01890353
IBS-ZINC04730367