CHEMBLOCK-ZINC00112552

MMsINC code: MMs00499742

• Type: Neutral
• Formula: C₇H₈N₃+
• SMILES: [nH+]1c2c([nH]c1)cccc2N
• InChI: InChI=1/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=29.5865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -1.50107
• SlogP: 0.5642
• Reactive groups: 0

Topological Properties

• Globularity: 2.47744e-08
• Sterimol/B1: 2.09705
• Sterimol/B2: 2.09773
• Sterimol/B3: 2.6084
• Sterimol/B4: 5.88272
• Sterimol/L: 9.39012

Surface and Volume Properties

• Accessible surface: 310.237
• Positive charged surface: 235.972
• Negative charged surface: 74.2655
• Volume: 133.625
• Hydrophobic surface: 147.561
• Hydrophilic surface: 162.676

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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