NCID-ZINC01605205

MMsINC code: MMs02257467

• Type: Neutral
• Formula: C₄H₉N₄+
• SMILES: [NH2+]=C(NCC)NC#N
• InChI: InChI=1/C4H8N4/c1-2-7-4(6)8-3-5/h2H2,1H3,(H3,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-71.3255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.144 g/mol
• logS: -0.54124
• SlogP: -2.21832
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359843
• Sterimol/B1: 2.38179
• Sterimol/B2: 2.38341
• Sterimol/B3: 3.23083
• Sterimol/B4: 3.33355
• Sterimol/L: 11.4369

Surface and Volume Properties

• Accessible surface: 308.476
• Positive charged surface: 224.588
• Negative charged surface: 83.8878
• Volume: 119.625
• Hydrophobic surface: 101.219
• Hydrophilic surface: 207.257

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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