NCID-ZINC04714976

MMsINC code: MMs02395904

• Type: Neutral
• Formula: C₁₁H₁₅N₄O₆+
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2[n+](c1)C
• InChI: InChI=1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=59.2254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.263 g/mol
• logS: -0.33452
• SlogP: -2.3459
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712378
• Sterimol/B1: 2.17932
• Sterimol/B2: 3.02788
• Sterimol/B3: 3.53817
• Sterimol/B4: 7.83144
• Sterimol/L: 12.7254

Surface and Volume Properties

• Accessible surface: 473.887
• Positive charged surface: 349.921
• Negative charged surface: 123.966
• Volume: 244.5
• Hydrophobic surface: 143.396
• Hydrophilic surface: 330.491

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 4

Drug- and Lead-like Properties

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