PUBCHEM-ZINC05927079

MMsINC code: MMs03447265

• Type: Ionized
• Formula: C₇H₄Br₂N₅-
• SMILES: Brc1cc(Br)cc(-c2nnn[n-]2)c1N
• InChI: InChI=1/C7H4Br2N5/c8-3-1-4(6(10)5(9)2-3)7-11-13-14-12-7/h1-2H,10H2/q-1

Potential Energy
Epot(MMFF94)=39.3595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.952 g/mol
• logS: -3.94717
• SlogP: 1.603
• Reactive groups: 0

Topological Properties

• Globularity: 2.75604e-08
• Sterimol/B1: 2.16565
• Sterimol/B2: 2.16658
• Sterimol/B3: 3.72582
• Sterimol/B4: 6.25681
• Sterimol/L: 10.9804

Surface and Volume Properties

• Accessible surface: 391.885
• Positive charged surface: 80.2958
• Negative charged surface: 311.589
• Volume: 196.75
• Hydrophobic surface: 245.912
• Hydrophilic surface: 145.973

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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