NCID-ZINC04514013

MMsINC code: MMs02388834

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₁₁P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
• InChI: InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)18-13(31)14(7(3-28)36-18)38-39(33,34)35-4-8-11(29)12(30)17(37-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/t7-,8+,11-,12-,13+,14+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=99.6671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.428 g/mol
• logS: -1.77985
• SlogP: -4.0602
• Reactive groups: 0

Topological Properties

• Globularity: 0.050561
• Sterimol/B1: 4.06841
• Sterimol/B2: 4.43694
• Sterimol/B3: 5.57684
• Sterimol/B4: 5.82156
• Sterimol/L: 22.1872

Surface and Volume Properties

• Accessible surface: 817.351
• Positive charged surface: 570.438
• Negative charged surface: 246.913
• Volume: 450.25
• Hydrophobic surface: 276.506
• Hydrophilic surface: 540.845

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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