NCID-ZINC04544921

MMsINC code: MMs02391095

• Type: Ionized
• Formula: C₁₉H₂₄N₈O₁₂P-
• SMILES: P(OC1C(O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(=O)[O-]
• InChI: InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-28)37-17(12(13)31)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)/p-1/t6-,7-,10+,11+,12+,13+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=14.1594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.419 g/mol
• logS: -1.55435
• SlogP: -5.528
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552202
• Sterimol/B1: 3.2844
• Sterimol/B2: 3.5618
• Sterimol/B3: 5.00589
• Sterimol/B4: 7.98134
• Sterimol/L: 20.7918

Surface and Volume Properties

• Accessible surface: 804.793
• Positive charged surface: 502.155
• Negative charged surface: 302.638
• Volume: 451.875
• Hydrophobic surface: 265.477
• Hydrophilic surface: 539.316

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 2
• 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