NCID-ZINC05181504

MMsINC code: MMs02446497

• Type: Neutral
• Formula: C₄H₁₃N₅+2
• SMILES: [NH2+]=C(NCC)NC(=[NH2+])N
• InChI: InChI=1/C4H11N5/c1-2-8-4(7)9-3(5)6/h2H2,1H3,(H6,5,6,7,8,9)/p+2

Potential Energy
Epot(MMFF94)=-119.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.183 g/mol
• logS: -0.6188
• SlogP: -4.6256
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744199
• Sterimol/B1: 2.55622
• Sterimol/B2: 2.84637
• Sterimol/B3: 3.21359
• Sterimol/B4: 4.73042
• Sterimol/L: 10.5807

Surface and Volume Properties

• Accessible surface: 335.142
• Positive charged surface: 283.504
• Negative charged surface: 51.6376
• Volume: 135.625
• Hydrophobic surface: 96.9652
• Hydrophilic surface: 238.1768

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 5
• 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