PUBCHEM-ZINC06523737

MMsINC code: MMs03781794

• Type: Neutral
• Formula: C₁₁H₁₇N₄O₆+
• SMILES: O1C(CO)C(O)C(O)C1[n+]1c2NC(O)N=C(O)c2n(c1)C
• InChI: InChI=1/C11H16N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10-11,16-18,20H,2H2,1H3,(H-,12,13,19)/p+1/t4-,6+,7+,10+,11+/m0/s1

Potential Energy
Epot(MMFF94)=91.2893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.279 g/mol
• logS: 0.97508
• SlogP: -2.6152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727433
• Sterimol/B1: 2.16721
• Sterimol/B2: 2.97708
• Sterimol/B3: 3.70249
• Sterimol/B4: 8.04985
• Sterimol/L: 13.1132

Surface and Volume Properties

• Accessible surface: 495.876
• Positive charged surface: 389.278
• Negative charged surface: 106.598
• Volume: 250.75
• Hydrophobic surface: 157.336
• Hydrophilic surface: 338.54

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0