PUBCHEM-ZINC00898994

MMsINC code: MMs02741945

• Type: Neutral
• Formula: C₅H₇N₃
• SMILES: [nH]1cc(cc1)C(N)=N
• InChI: InChI=1/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)

Potential Energy
Epot(MMFF94)=1.74251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.132 g/mol
• logS: -0.28098
• SlogP: 0.29877
• Reactive groups: 0

Topological Properties

• Globularity: 2.26515e-07
• Sterimol/B1: 2.09719
• Sterimol/B2: 2.09764
• Sterimol/B3: 2.559
• Sterimol/B4: 4.66045
• Sterimol/L: 9.30896

Surface and Volume Properties

• Accessible surface: 280.356
• Positive charged surface: 161.395
• Negative charged surface: 118.961
• Volume: 107.75
• Hydrophobic surface: 81.809
• Hydrophilic surface: 198.547

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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