PUBCHEM-ZINC03870156

MMsINC code: MMs03079302

• Type: Neutral
• Formula: C₉H₁₁N₃O₉P-3
• SMILES: P(OCC1OC(n2cnc(C(=O)[O-])c2N)C(O)C1O)(=O)([O-])[O-]
• InChI: InChI=1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-3/t3-,5+,6-,8-/m0/s1

Potential Energy
Epot(MMFF94)=66.5281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.173 g/mol
• logS: 0.20677
• SlogP: -5.6814
• Reactive groups: 0

Topological Properties

• Globularity: 0.0755797
• Sterimol/B1: 2.20206
• Sterimol/B2: 3.58339
• Sterimol/B3: 4.16255
• Sterimol/B4: 6.15874
• Sterimol/L: 15.5527

Surface and Volume Properties

• Accessible surface: 480.661
• Positive charged surface: 215.766
• Negative charged surface: 264.895
• Volume: 243.375
• Hydrophobic surface: 126.638
• Hydrophilic surface: 354.023

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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