ACROSORGANICS-ZINC04771099

MMsINC code: MMs00018557

• Type: Tautomer
• Formula: C₃H₁₂N₂+2
• SMILES: [NH3+]C(C[NH3+])C
• InChI: InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+2/t3-/m1/s1

Potential Energy
Epot(MMFF94)=41.5938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 76.143 g/mol
• logS: 0.74831
• SlogP: -2.1413
• Reactive groups: 0

Topological Properties

• Globularity: 0.19604
• Sterimol/B1: 2.51377
• Sterimol/B2: 2.89115
• Sterimol/B3: 2.91791
• Sterimol/B4: 4.18433
• Sterimol/L: 8.24574

Surface and Volume Properties

• Accessible surface: 263.51
• Positive charged surface: 242.603
• Negative charged surface: 20.9067
• Volume: 95.5
• Hydrophobic surface: 104.164
• Hydrophilic surface: 159.346

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1