NCID-ZINC05372693

MMsINC code: MMs02456512

• Type: Neutral
• Formula: C₂₄H₂₇N₉O₈
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(=O)NC(CC(O)=O)C(O)=O
• 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)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=115.814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.535 g/mol
• logS: -3.29882
• SlogP: -0.5057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414469
• Sterimol/B1: 3.17133
• Sterimol/B2: 3.90713
• Sterimol/B3: 4.25111
• Sterimol/B4: 10.4248
• Sterimol/L: 20.336

Surface and Volume Properties

• Accessible surface: 881.922
• Positive charged surface: 580.742
• Negative charged surface: 301.18
• Volume: 488.25
• Hydrophobic surface: 322.984
• Hydrophilic surface: 558.938

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• 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: 3
• Oprea's lead like rule: 0