MMsINC Database Search


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MMsINC code: MMs02291521

Type: Neutral
Formula: C₁₁H₉BrN₆

SMILES:

Brc1ccc(-n2c3nc(nc(N)c3nc2)N)cc1

InChI:

InChI=1/C11H9BrN6/c12-6-1-3-7(4-2-6)18-5-15-8-9(13)16-11(14)17-10(8)18/h1-5H,(H4,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9041 kcal/mol

Physical Properties
Molecular Weight: 305.139 g/mol	logS: -4.63496	SlogP: 1.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0483494	Sterimol/B1: 2.17106	Sterimol/B2: 3.44108	Sterimol/B3: 3.69478
Sterimol/B4: 5.95879	Sterimol/L: 14.7025

Surface and Volume Properties
Accessible surface: 471.449	Positive charged surface: 266.277	Negative charged surface: 205.172	Volume: 234.75
Hydrophobic surface: 271.608	Hydrophilic surface: 199.841

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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Ions/Tautomers related molecules: no related molecules available.