COMBIBLOCK-ZINC02529806

MMsINC code: MMs01120298

• Type: Neutral
• Formula: C₄H₅BrN₂
• SMILES: Brc1nc([nH]c1)C
• InChI: InChI=1/C4H5BrN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=4.93271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.002 g/mol
• logS: -1.38304
• SlogP: 1.48062
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379443
• Sterimol/B1: 2.16538
• Sterimol/B2: 2.51209
• Sterimol/B3: 3.48734
• Sterimol/B4: 3.57281
• Sterimol/L: 9.32378

Surface and Volume Properties

• Accessible surface: 291.939
• Positive charged surface: 127.324
• Negative charged surface: 164.614
• Volume: 111.5
• Hydrophobic surface: 221.009
• Hydrophilic surface: 70.93

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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