ASINEX-ZINC01235120

MMsINC code: MMs00233611

• Type: Neutral
• Formula: C₄H₇N₃
• SMILES: [nH]1ccnc1CN
• InChI: InChI=1/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7)

Potential Energy
Epot(MMFF94)=6.07348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.121 g/mol
• logS: 0.51416
• SlogP: 0.1348
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944468
• Sterimol/B1: 2.55974
• Sterimol/B2: 2.80934
• Sterimol/B3: 2.97263
• Sterimol/B4: 3.53169
• Sterimol/L: 9.01437

Surface and Volume Properties

• Accessible surface: 272.039
• Positive charged surface: 212.108
• Negative charged surface: 59.9301
• Volume: 98.625
• Hydrophobic surface: 126.795
• Hydrophilic surface: 145.244

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