PUBCHEM-ZINC03871604

MMsINC code: MMs03080554

• Type: Neutral
• Formula: C₁₄H₁₉N₆O₁₀P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OC(=O)C(N)CC(O)=O)(O)=O
• InChI: InChI=1/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9-,10-,13+/m1/s1

Potential Energy
Epot(MMFF94)=54.2479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.312 g/mol
• logS: -0.93009
• SlogP: -3.4848
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473472
• Sterimol/B1: 2.34301
• Sterimol/B2: 4.61506
• Sterimol/B3: 5.36286
• Sterimol/B4: 6.88569
• Sterimol/L: 18.148

Surface and Volume Properties

• Accessible surface: 701.848
• Positive charged surface: 490.138
• Negative charged surface: 211.709
• Volume: 357
• Hydrophobic surface: 208.463
• Hydrophilic surface: 493.385

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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