NCID-ZINC05386119

MMsINC code: MMs02457581

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=76.5589 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: 0.0624318
• Sterimol/B1: 2.49421
• Sterimol/B2: 2.63699
• Sterimol/B3: 6.51474
• Sterimol/B4: 9.24517
• Sterimol/L: 21.7663

Surface and Volume Properties

• Accessible surface: 837.199
• Positive charged surface: 532.011
• Negative charged surface: 305.188
• Volume: 481.375
• Hydrophobic surface: 282.295
• Hydrophilic surface: 554.904

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