IBS-ZINC00495190

MMsINC code: MMs01739633

• Type: Neutral
• Formula: C₆H₅BrN₃+
• SMILES: Brc1cc2[nH+]c[nH]c2nc1
• InChI: InChI=1/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=15.9976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.031 g/mol
• logS: -2.8495
• SlogP: 1.1395
• Reactive groups: 0

Topological Properties

• Globularity: 2.39826e-08
• Sterimol/B1: 2.16538
• Sterimol/B2: 2.16662
• Sterimol/B3: 2.56094
• Sterimol/B4: 4.76187
• Sterimol/L: 10.9982

Surface and Volume Properties

• Accessible surface: 323.162
• Positive charged surface: 190.494
• Negative charged surface: 132.668
• Volume: 144.25
• Hydrophobic surface: 190.505
• Hydrophilic surface: 132.657

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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