PUBCHEM-ZINC06523736

MMsINC code: MMs03781792

• 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)=77.0398 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: 0.111156
• Sterimol/B1: 2.14285
• Sterimol/B2: 3.25411
• Sterimol/B3: 3.94125
• Sterimol/B4: 7.36425
• Sterimol/L: 13.7739

Surface and Volume Properties

• Accessible surface: 500.16
• Positive charged surface: 416.862
• Negative charged surface: 83.2988
• Volume: 254.125
• Hydrophobic surface: 187.339
• Hydrophilic surface: 312.821

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