ACROSORGANICS-ZINC01577585

MMsINC code: MMs00009465

• Type: Tautomer
• Formula: C₅H₁₄N₂+2
• SMILES: [NH2+]1CCC[NH2+]CC1
• InChI: InChI=1/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2/p+2

Potential Energy
Epot(MMFF94)=46.4782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.181 g/mol
• logS: 0.57375
• SlogP: -2.4831
• Reactive groups: 0

Topological Properties

• Globularity: 0.315664
• Sterimol/B1: 2.93509
• Sterimol/B2: 2.93569
• Sterimol/B3: 3.76083
• Sterimol/B4: 3.76737
• Sterimol/L: 7.73102

Surface and Volume Properties

• Accessible surface: 283.565
• Positive charged surface: 277.554
• Negative charged surface: 6.01102
• Volume: 120
• Hydrophobic surface: 181.383
• Hydrophilic surface: 102.182

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