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MMsINC code: MMs01732773

Type: Ionized
Formula: C₉H₉BrN₅O+

SMILES:

Brc1cc2c(NC(=NC2=O)NC(=[NH2+])N)cc1

InChI:

InChI=1/C9H8BrN5O/c10-4-1-2-6-5(3-4)7(16)14-9(13-6)15-8(11)12/h1-3H,(H5,11,12,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-83.516 kcal/mol

Physical Properties
Molecular Weight: 283.109 g/mol	logS: -3.63395	SlogP: -0.9658	Reactive groups: 0

Topological Properties
Globularity: 1.18425e-08	Sterimol/B1: 2.16591	Sterimol/B2: 2.16609	Sterimol/B3: 3.05954
Sterimol/B4: 5.61966	Sterimol/L: 14.7033

Surface and Volume Properties
Accessible surface: 437.45	Positive charged surface: 237.987	Negative charged surface: 199.463	Volume: 211.5
Hydrophobic surface: 208.993	Hydrophilic surface: 228.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs01732772
IBS-ZINC00216144