NCID-ZINC05105289

MMsINC code: MMs02441611

• Type: Neutral
• Formula: C₂₁H₁₇N₇O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)-c1nc-2c(nn1)C(=O)c1c-2cccc1
• InChI: InChI=1/C21H17N7O5/c22-18-12-10(19-25-13-8-3-1-2-4-9(8)15(30)14(13)26-27-19)5-28(20(12)24-7-23-18)21-17(32)16(31)11(6-29)33-21/h1-5,7,11,16-17,21,29,31-32H,6H2,(H2,22,23,24)/t11-,16+,17+,21+/m0/s1

Potential Energy
Epot(MMFF94)=180.19 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.411 g/mol
• logS: -5.38963
• SlogP: -0.2161
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665061
• Sterimol/B1: 2.26351
• Sterimol/B2: 4.27362
• Sterimol/B3: 5.58243
• Sterimol/B4: 8.67344
• Sterimol/L: 17.0799

Surface and Volume Properties

• Accessible surface: 675.481
• Positive charged surface: 416.217
• Negative charged surface: 248.138
• Volume: 377.375
• Hydrophobic surface: 294.924
• Hydrophilic surface: 380.557

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0