NCID-ZINC04513979

MMsINC code: MMs02388826

• Type: Neutral
• Formula: C₁₉H₂₄N₇O₁₂P
• SMILES: P(OC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(O)=O
• InChI: InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)18-13(31)14(7(3-27)36-18)38-39(33,34)35-4-8-11(29)12(30)17(37-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11+,12+,13+,14+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=85.5826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.412 g/mol
• logS: -1.57909
• SlogP: -4.3012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828607
• Sterimol/B1: 3.82781
• Sterimol/B2: 4.40676
• Sterimol/B3: 5.46765
• Sterimol/B4: 8.8962
• Sterimol/L: 19.0928

Surface and Volume Properties

• Accessible surface: 803.276
• Positive charged surface: 543.763
• Negative charged surface: 259.514
• Volume: 445.5
• Hydrophobic surface: 283.845
• Hydrophilic surface: 519.431

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