NCID-ZINC03873853

MMsINC code: MMs02381615

• Type: Neutral
• Formula: C₁₁H₁₇N₅O₉P₂
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(=O)CP(O)(O)=O
• InChI: InChI=1/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=18.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.231 g/mol
• logS: 0.12314
• SlogP: -3.68
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531428
• Sterimol/B1: 2.39866
• Sterimol/B2: 4.4735
• Sterimol/B3: 4.99274
• Sterimol/B4: 6.06429
• Sterimol/L: 17.5358

Surface and Volume Properties

• Accessible surface: 619.28
• Positive charged surface: 413.002
• Negative charged surface: 206.278
• Volume: 317.875
• Hydrophobic surface: 175.302
• Hydrophilic surface: 443.978

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0