ACROSORGANICS-ZINC01577672

MMsINC code: MMs00009474

• Type: Tautomer
• Formula: C₄H₇N₂+
• SMILES: [nH+]1cc[nH]c1C
• InChI: InChI=1/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=9.93017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 83.114 g/mol
• logS: 0.043
• SlogP: 0.13722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439494
• Sterimol/B1: 2.09797
• Sterimol/B2: 2.52801
• Sterimol/B3: 3.34044
• Sterimol/B4: 3.3407
• Sterimol/L: 7.82184

Surface and Volume Properties

• Accessible surface: 251.704
• Positive charged surface: 220.298
• Negative charged surface: 31.4058
• Volume: 89.75
• Hydrophobic surface: 128.944
• Hydrophilic surface: 122.76

Pharmacophoric Properties

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