NCID-ZINC01558085

MMsINC code: MMs02221162

• Type: Neutral
• Formula: C₁₉H₂₀N₈O₆
• SMILES: O=C1N(N)C(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C19H20N8O6/c20-19-26-15-14(17(31)27(19)21)24-11(8-23-15)7-22-10-3-1-9(2-4-10)16(30)25-12(18(32)33)5-6-13(28)29/h1-4,8,12,22H,5-7,21H2,(H,25,30)(H,28,29)(H,32,33)(H2,20,23,26)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=127.275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.419 g/mol
• logS: -2.00527
• SlogP: -0.3214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321269
• Sterimol/B1: 2.33324
• Sterimol/B2: 2.65108
• Sterimol/B3: 5.41783
• Sterimol/B4: 8.112
• Sterimol/L: 21.6091

Surface and Volume Properties

• Accessible surface: 733.768
• Positive charged surface: 455.29
• Negative charged surface: 278.478
• Volume: 387
• Hydrophobic surface: 261.737
• Hydrophilic surface: 472.031

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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