NCID-ZINC05052841

MMsINC code: MMs02434198

• Type: Ionized
• Formula: C₅H₁₄N₅+
• SMILES: [NH2+]=C(NC(NCCC)=N)N
• InChI: InChI=1/C5H13N5/c1-2-3-9-5(8)10-4(6)7/h2-3H2,1H3,(H6,6,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-115.499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.202 g/mol
• logS: -0.84496
• SlogP: -2.41583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0363583
• Sterimol/B1: 2.65613
• Sterimol/B2: 2.74475
• Sterimol/B3: 3.16274
• Sterimol/B4: 3.63771
• Sterimol/L: 12.8674

Surface and Volume Properties

• Accessible surface: 367.745
• Positive charged surface: 298.122
• Negative charged surface: 69.623
• Volume: 150.375
• Hydrophobic surface: 131.9
• Hydrophilic surface: 235.845

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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