NCID-ZINC01698300

MMsINC code: MMs02328650

• Type: Neutral
• Formula: C₄H₉N₂+
• SMILES: [NH+]=1CCCNC=1
• InChI: InChI=1/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=-18.2083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 85.13 g/mol
• logS: -0.08038
• SlogP: -1.9114
• Reactive groups: 0

Topological Properties

• Globularity: 0.222601
• Sterimol/B1: 2.55931
• Sterimol/B2: 2.57521
• Sterimol/B3: 3.14039
• Sterimol/B4: 5.28358
• Sterimol/L: 7.24845

Surface and Volume Properties

• Accessible surface: 255.95
• Positive charged surface: 242.918
• Negative charged surface: 13.0321
• Volume: 93.375
• Hydrophobic surface: 150.984
• Hydrophilic surface: 104.966

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