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NCID-ZINC04707072

MMsINC code: MMs02395260

Type: Tautomer
Formula: C₅H₄BrN₅

SMILES:

Brc1nc(N)c2nc[nH]c2n1

InChI:

InChI=1/C5H4BrN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5978 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 214.026 g/mol	logS: -3.19621	SlogP: 0.6976	Reactive groups: 1

Topological Properties
Globularity: 2.625e-07	Sterimol/B1: 2.16474	Sterimol/B2: 2.16726	Sterimol/B3: 3.31338
Sterimol/B4: 6.02321	Sterimol/L: 9.53393

Surface and Volume Properties
Accessible surface: 336.215	Positive charged surface: 187.27	Negative charged surface: 148.945	Volume: 145.375
Hydrophobic surface: 179.028	Hydrophilic surface: 157.187

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02395259
NCID-ZINC04707072