NCID-ZINC05395949

MMsINC code: MMs02459306

• 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)=132.461 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: 0.0253708
• Sterimol/B1: 3.12735
• Sterimol/B2: 3.46324
• Sterimol/B3: 3.60908
• Sterimol/B4: 7.07269
• Sterimol/L: 17.922

Surface and Volume Properties

• Accessible surface: 625.269
• Positive charged surface: 386.375
• Negative charged surface: 232.509
• Volume: 343.875
• Hydrophobic surface: 313.791
• Hydrophilic surface: 311.478

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