NCID-ZINC01565269

MMsINC code: MMs02226862

• Type: Neutral
• Formula: C₇H₇N₃
• SMILES: [nH]1c2c(cc1)c(ncc2)N
• InChI: InChI=1/C7H7N3/c8-7-5-1-3-9-6(5)2-4-10-7/h1-4,9H,(H2,8,10)

Potential Energy
Epot(MMFF94)=16.6547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.154 g/mol
• logS: -0.44878
• SlogP: 1.1451
• Reactive groups: 0

Topological Properties

• Globularity: 3.83144e-07
• Sterimol/B1: 2.0977
• Sterimol/B2: 2.09826
• Sterimol/B3: 2.5624
• Sterimol/B4: 5.82026
• Sterimol/L: 8.99293

Surface and Volume Properties

• Accessible surface: 304.404
• Positive charged surface: 196.156
• Negative charged surface: 103.235
• Volume: 130.75
• Hydrophobic surface: 165.102
• Hydrophilic surface: 139.302

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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