NCID-ZINC01647843

MMsINC code: MMs02288236

• Type: Neutral
• Formula: C₂₇H₂₅N₇O₅
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N\NC(=O)C(N)Cc3nc[nH]c3)C2=O)C(O)(CC)C1=O
• InChI: InChI=1/C27H25N7O5/c1-2-27(38)19-8-22-23-17(11-34(22)25(36)18(19)12-39-26(27)37)16(15-5-3-4-6-21(15)32-23)10-31-33-24(35)20(28)7-14-9-29-13-30-14/h3-6,8-10,13,20,38H,2,7,11-12,28H2,1H3,(H,29,30)(H,33,35)/b31-10+/t20-,27-/m1/s1

Potential Energy
Epot(MMFF94)=154.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.541 g/mol
• logS: -5.08078
• SlogP: 0.93557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0229788
• Sterimol/B1: 2.49886
• Sterimol/B2: 4.39376
• Sterimol/B3: 4.43676
• Sterimol/B4: 10.0466
• Sterimol/L: 22.0414

Surface and Volume Properties

• Accessible surface: 807.053
• Positive charged surface: 528.539
• Negative charged surface: 273.039
• Volume: 468.75
• Hydrophobic surface: 468.714
• Hydrophilic surface: 338.339

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0