IBS-ZINC00209492

MMsINC code: MMs01732680

• Type: Tautomer
• Formula: C₇H₆BrN₃S
• SMILES: Brc1cc2[nH]c(S)nc2nc1C
• InChI: InChI=1/C7H6BrN3S/c1-3-4(8)2-5-6(9-3)11-7(12)10-5/h2H,1H3,(H2,9,10,11,12)

Potential Energy
Epot(MMFF94)=35.0806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.116 g/mol
• logS: -4.807
• SlogP: 2.31752
• Reactive groups: 0

Topological Properties

• Globularity: 0.0236682
• Sterimol/B1: 2.42018
• Sterimol/B2: 2.52106
• Sterimol/B3: 2.58716
• Sterimol/B4: 5.25402
• Sterimol/L: 11.9172

Surface and Volume Properties

• Accessible surface: 381.262
• Positive charged surface: 161.044
• Negative charged surface: 220.217
• Volume: 174
• Hydrophobic surface: 238.48
• Hydrophilic surface: 142.782

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