NCID-ZINC01760950

MMsINC code: MMs02367230

• Type: Neutral
• Formula: C₂₀H₂₃N₉O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3NN)N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C20H23N9O5/c1-29(9-11-8-23-16-15(24-11)17(28-22)27-20(21)26-16)12-4-2-10(3-5-12)18(32)25-13(19(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9,22H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H3,21,23,26,27,28)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=125.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.462 g/mol
• logS: -3.22842
• SlogP: 0.2382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0810196
• Sterimol/B1: 2.50426
• Sterimol/B2: 3.92505
• Sterimol/B3: 5.82355
• Sterimol/B4: 9.40795
• Sterimol/L: 19.8288

Surface and Volume Properties

• Accessible surface: 752.912
• Positive charged surface: 508.597
• Negative charged surface: 244.315
• Volume: 408.5
• Hydrophobic surface: 281.984
• Hydrophilic surface: 470.928

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