NCID-ZINC05640520

MMsINC code: MMs02481790

• Type: Neutral
• Formula: C₁₆H₂₃N₅O₁₂
• SMILES: O1C(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(O)=O)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C16H23N5O12/c17-6(8(24)4(22)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-2-1-5(23)19-16(21)31/h1-2,4,6-11,13,22,24-26H,3,17H2,(H2,18,30)(H,20,27)(H,28,29)(H,19,23,31)/t4-,6-,7+,8-,9+,10+,11+,13-/m1/s1

Potential Energy
Epot(MMFF94)=124.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.383 g/mol
• logS: 0.11574
• SlogP: -5.7876
• Reactive groups: 0

Topological Properties

• Globularity: 0.0384396
• Sterimol/B1: 3.35494
• Sterimol/B2: 3.58006
• Sterimol/B3: 4.98125
• Sterimol/B4: 5.66772
• Sterimol/L: 19.706

Surface and Volume Properties

• Accessible surface: 678.966
• Positive charged surface: 444.353
• Negative charged surface: 234.614
• Volume: 375.75
• Hydrophobic surface: 177.615
• Hydrophilic surface: 501.351

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0