SIAL-ZINC04536100

MMsINC code: MMs03919348

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₁₂P
• SMILES: P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(O)=O
• InChI: InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7+,10-,11+,12-,13+,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=79.1214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.427 g/mol
• logS: -1.48283
• SlogP: -4.896
• Reactive groups: 0

Topological Properties

• Globularity: 0.123102
• Sterimol/B1: 3.5843
• Sterimol/B2: 5.74317
• Sterimol/B3: 5.77256
• Sterimol/B4: 7.03423
• Sterimol/L: 21.3784

Surface and Volume Properties

• Accessible surface: 829.333
• Positive charged surface: 567.845
• Negative charged surface: 261.488
• Volume: 455.125
• Hydrophobic surface: 277.259
• Hydrophilic surface: 552.074

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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