PUBCHEM-ZINC03870938

MMsINC code: MMs03080066

• Type: Ionized
• Formula: C₆H₁₇N₄O₂+
• SMILES: ON(N(CC[NH2+]CC)CC)N=O
• InChI: InChI=1/C6H16N4O2/c1-3-7-5-6-9(4-2)10(12)8-11/h7,12H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=7.04309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.228 g/mol
• logS: 0.02888
• SlogP: -0.8208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751888
• Sterimol/B1: 3.07317
• Sterimol/B2: 3.21859
• Sterimol/B3: 3.32449
• Sterimol/B4: 5.22209
• Sterimol/L: 13.2298

Surface and Volume Properties

• Accessible surface: 407.948
• Positive charged surface: 288.595
• Negative charged surface: 119.354
• Volume: 180.75
• Hydrophobic surface: 291.525
• Hydrophilic surface: 116.423

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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