NCID-ZINC01648115

MMsINC code: MMs02288396

• Type: Neutral
• Formula: C₂₀H₂₃N₉O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc2N)nc(nc3N)N)C)cc1)CCC(O)=O
• InChI: InChI=1/C20H23N9O5/c1-29(8-12-15(21)26-17-14(24-12)16(22)27-20(23)28-17)10-4-2-9(3-5-10)18(32)25-11(19(33)34)6-7-13(30)31/h2-5,11H,6-8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H6,21,22,23,26,27,28)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=93.7785 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.462 g/mol
• logS: -3.28063
• SlogP: 0.117
• Reactive groups: 0

Topological Properties

• Globularity: 0.11151
• Sterimol/B1: 2.13859
• Sterimol/B2: 3.65068
• Sterimol/B3: 5.99793
• Sterimol/B4: 10.7005
• Sterimol/L: 16.755

Surface and Volume Properties

• Accessible surface: 729.887
• Positive charged surface: 491.884
• Negative charged surface: 238.002
• Volume: 408.125
• Hydrophobic surface: 244.841
• Hydrophilic surface: 485.046

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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