PUBCHEM-ZINC05828232

MMsINC code: MMs03403782

• Type: Neutral
• Formula: C₃H₁₁N₃
• SMILES: NC(CN)CN
• InChI: InChI=1/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2

Potential Energy
Epot(MMFF94)=22.5334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.142 g/mol
• logS: 1.33538
• SlogP: -1.7689
• Reactive groups: 0

Topological Properties

• Globularity: 0.148866
• Sterimol/B1: 2.56149
• Sterimol/B2: 2.67625
• Sterimol/B3: 3.13687
• Sterimol/B4: 4.00462
• Sterimol/L: 9.14363

Surface and Volume Properties

• Accessible surface: 272.888
• Positive charged surface: 234.882
• Negative charged surface: 38.0066
• Volume: 99.25
• Hydrophobic surface: 99.6132
• Hydrophilic surface: 173.2748

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