IBS-ZINC02236368

MMsINC code: MMs01811837

• Type: Ionized
• Formula: C₆H₁₅N₄+
• SMILES: [NH+]1(CCN(CC1)C(N)=N)C
• InChI: InChI=1/C6H14N4/c1-9-2-4-10(5-3-9)6(7)8/h2-5H2,1H3,(H3,7,8)/p+1

Potential Energy
Epot(MMFF94)=2.72862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.214 g/mol
• logS: 0.17257
• SlogP: -2.28983
• Reactive groups: 0

Topological Properties

• Globularity: 0.142793
• Sterimol/B1: 2.55671
• Sterimol/B2: 3.53282
• Sterimol/B3: 3.75132
• Sterimol/B4: 3.80331
• Sterimol/L: 10.6767

Surface and Volume Properties

• Accessible surface: 338.874
• Positive charged surface: 300.453
• Negative charged surface: 38.4208
• Volume: 152.875
• Hydrophobic surface: 169.346
• Hydrophilic surface: 169.528

Pharmacophoric Properties

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