PUBCHEM-ZINC03869335

MMsINC code: MMs03078469

• Type: Neutral
• Formula: C₈H₁₄N₃O₇P
• SMILES: P(OCC1OC(n2cncc2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6+,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=5.97135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.188 g/mol
• logS: 0.73258
• SlogP: -2.7809
• Reactive groups: 0

Topological Properties

• Globularity: 0.118992
• Sterimol/B1: 2.18181
• Sterimol/B2: 2.6175
• Sterimol/B3: 3.80983
• Sterimol/B4: 6.33764
• Sterimol/L: 13.8188

Surface and Volume Properties

• Accessible surface: 481.075
• Positive charged surface: 331.244
• Negative charged surface: 149.831
• Volume: 227.875
• Hydrophobic surface: 179.975
• Hydrophilic surface: 301.1

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1