NCID-ZINC05372693

MMsINC code: MMs02456513

• Type: Ionized
• Formula: C₂₄H₂₄N₉O₈-3
• SMILES: O=C(NC(CCC(=O)NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1
• InChI: InChI=1/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(37)30-14(22(38)39)6-7-16(34)29-15(23(40)41)8-17(35)36/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H4,25,26,27,31,32)/p-3/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=116.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.511 g/mol
• logS: -4.08017
• SlogP: -4.5098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588184
• Sterimol/B1: 2.99324
• Sterimol/B2: 3.32212
• Sterimol/B3: 5.19282
• Sterimol/B4: 10.2967
• Sterimol/L: 19.6525

Surface and Volume Properties

• Accessible surface: 869.386
• Positive charged surface: 503.157
• Negative charged surface: 366.228
• Volume: 483.5
• Hydrophobic surface: 309.953
• Hydrophilic surface: 559.433

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 6
• 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