NCID-ZINC05385481

MMsINC code: MMs02457385

• Type: Neutral
• Formula: C₂₀H₁₉N₇O₇
• SMILES: O=C1NC(=Nc2ncc(nc12)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=80.3363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.414 g/mol
• logS: -2.22126
• SlogP: -0.3566
• Reactive groups: 0

Topological Properties

• Globularity: 0.114523
• Sterimol/B1: 2.67759
• Sterimol/B2: 3.68908
• Sterimol/B3: 7.20534
• Sterimol/B4: 8.69489
• Sterimol/L: 17.3189

Surface and Volume Properties

• Accessible surface: 713.352
• Positive charged surface: 446.562
• Negative charged surface: 266.79
• Volume: 394.625
• Hydrophobic surface: 236.886
• Hydrophilic surface: 476.466

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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