NCID-ZINC05373989

MMsINC code: MMs02456869

• Type: Neutral
• Formula: C₁₉H₂₃N₇O₄
• SMILES: O1C(Cn2c3ncnc(N)c3nc2)C(NC(=O)C(N)Cc2ccccc2)C(O)C1O
• InChI: InChI=1/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(30-19(29)15(13)27)7-26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27,29H,6-7,20H2,(H,25,28)(H2,21,22,23)/t11-,12-,13+,15+,19-/m0/s1

Potential Energy
Epot(MMFF94)=118.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.438 g/mol
• logS: -2.85852
• SlogP: -1.19223
• Reactive groups: 0

Topological Properties

• Globularity: 0.104766
• Sterimol/B1: 2.3718
• Sterimol/B2: 3.75451
• Sterimol/B3: 5.50514
• Sterimol/B4: 8.70638
• Sterimol/L: 17.7331

Surface and Volume Properties

• Accessible surface: 676.555
• Positive charged surface: 483.979
• Negative charged surface: 192.577
• Volume: 373.125
• Hydrophobic surface: 363.243
• Hydrophilic surface: 313.312

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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