ACROSORGANICS-ZINC00119677

MMsINC code: MMs00004160

• Type: Neutral
• Formula: C₈H₉N₃
• SMILES: [nH]1c2c(nc1CN)cccc2
• InChI: InChI=1/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)

Potential Energy
Epot(MMFF94)=21.7744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.181 g/mol
• logS: -1.30132
• SlogP: 1.288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0442717
• Sterimol/B1: 2.69186
• Sterimol/B2: 2.74916
• Sterimol/B3: 3.2536
• Sterimol/B4: 4.65932
• Sterimol/L: 11.3023

Surface and Volume Properties

• Accessible surface: 346.776
• Positive charged surface: 226.47
• Negative charged surface: 120.305
• Volume: 145.75
• Hydrophobic surface: 222.38
• Hydrophilic surface: 124.396

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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