NCID-ZINC04546236

MMsINC code: MMs02391131

• Type: Ionized
• Formula: C₁₉H₂₃N₇O₁₃P-
• SMILES: P(OC1C(O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(=O)[O-]
• InChI: InChI=1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)17-12(31)13(6(3-27)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/p-1/t6-,7-,10+,11-,12+,13+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=4.13255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.403 g/mol
• logS: -1.35359
• SlogP: -5.769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478281
• Sterimol/B1: 2.91707
• Sterimol/B2: 3.57173
• Sterimol/B3: 4.84789
• Sterimol/B4: 7.73351
• Sterimol/L: 21.3789

Surface and Volume Properties

• Accessible surface: 797.751
• Positive charged surface: 479.059
• Negative charged surface: 318.692
• Volume: 446.625
• Hydrophobic surface: 279.478
• Hydrophilic surface: 518.273

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