NCID-ZINC05119162

MMsINC code: MMs02442682

• Type: Neutral
• Formula: C₁₉H₂₄N₆O₁₁
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C19H24N6O11/c26-5-7-11(28)13(30)15(35-7)24-3-1-9(22-18(24)33)20-17(32)21-10-2-4-25(19(34)23-10)16-14(31)12(29)8(6-27)36-16/h1-4,7-8,11-16,26-31H,5-6H2,(H2,20,21,22,23,32,33,34)/t7-,8-,11+,12+,13-,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=130.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.432 g/mol
• logS: -0.78557
• SlogP: -4.1408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0204619
• Sterimol/B1: 2.60428
• Sterimol/B2: 3.23527
• Sterimol/B3: 4.19645
• Sterimol/B4: 6.88317
• Sterimol/L: 23.8117

Surface and Volume Properties

• Accessible surface: 751.465
• Positive charged surface: 523.857
• Negative charged surface: 227.609
• Volume: 411.75
• Hydrophobic surface: 325.236
• Hydrophilic surface: 426.229

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0