NCID-ZINC05386118

MMsINC code: MMs02457579

• Type: Neutral
• Formula: C₂₄H₂₇N₉O₈
• SMILES: O=C1NC(=O)NC=C1CN1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C24H27N9O8/c25-23-30-18-17(21(38)31-23)33(10-12-7-28-24(41)32-20(12)37)14(9-27-18)8-26-13-3-1-11(2-4-13)19(36)29-15(22(39)40)5-6-16(34)35/h1-4,7,14-15,26H,5-6,8-10H2,(H,29,36)(H,34,35)(H,39,40)(H2,28,32,37,41)(H4,25,27,30,31,38)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=86.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.535 g/mol
• logS: -3.49219
• SlogP: -2.243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609944
• Sterimol/B1: 2.57949
• Sterimol/B2: 2.67229
• Sterimol/B3: 6.45848
• Sterimol/B4: 9.36317
• Sterimol/L: 21.6181

Surface and Volume Properties

• Accessible surface: 832.61
• Positive charged surface: 535.864
• Negative charged surface: 296.745
• Volume: 480.875
• Hydrophobic surface: 285.322
• Hydrophilic surface: 547.288

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 9
• 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