MAYBRIDGE-ZINC00156702

MMsINC code: MMs02143205

• Type: Neutral
• Formula: C₆H₈N₃+
• SMILES: [NH2+]=C(N)c1ncccc1
• InChI: InChI=1/C6H7N3/c7-6(8)5-3-1-2-4-9-5/h1-4H,(H3,7,8)/p+1

Potential Energy
Epot(MMFF94)=18.9039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.151 g/mol
• logS: -0.70815
• SlogP: -1.454
• Reactive groups: 0

Topological Properties

• Globularity: 1.76736e-08
• Sterimol/B1: 2.09703
• Sterimol/B2: 2.09779
• Sterimol/B3: 2.53424
• Sterimol/B4: 4.84744
• Sterimol/L: 9.88446

Surface and Volume Properties

• Accessible surface: 301.741
• Positive charged surface: 219.774
• Negative charged surface: 81.9677
• Volume: 126.25
• Hydrophobic surface: 160.173
• Hydrophilic surface: 141.568

Pharmacophoric Properties

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