NCID-ZINC05395950

MMsINC code: MMs02459308

• Type: Neutral
• Formula: C₁₉H₁₇N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2NC(=O)c1ccccc1)C#N
• InChI: InChI=1/C19H17N5O5/c20-6-11-7-24(19-15(27)14(26)12(8-25)29-19)17-13(11)16(21-9-22-17)23-18(28)10-4-2-1-3-5-10/h1-5,7,9,12,14-15,19,25-27H,8H2,(H,21,22,23,28)/t12-,14+,15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=111.732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.375 g/mol
• logS: -3.90548
• SlogP: 0.262284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0284981
• Sterimol/B1: 3.39282
• Sterimol/B2: 3.77046
• Sterimol/B3: 3.83261
• Sterimol/B4: 6.75266
• Sterimol/L: 18.7869

Surface and Volume Properties

• Accessible surface: 638.595
• Positive charged surface: 401.465
• Negative charged surface: 230.471
• Volume: 345.125
• Hydrophobic surface: 327.736
• Hydrophilic surface: 310.859

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• 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