PUBCHEM-ZINC03870231

MMsINC code: MMs03079380

• Type: Neutral
• Formula: C₁₃H₁₉N₆O₉P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OC(=O)C(N)CO)(O)=O
• InChI: InChI=1/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8-,9+,12+/m1/s1

Potential Energy
Epot(MMFF94)=58.4294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.302 g/mol
• logS: -0.84979
• SlogP: -3.9672
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474429
• Sterimol/B1: 2.30643
• Sterimol/B2: 4.51969
• Sterimol/B3: 5.30525
• Sterimol/B4: 6.48527
• Sterimol/L: 18.2907

Surface and Volume Properties

• Accessible surface: 678.368
• Positive charged surface: 490.322
• Negative charged surface: 188.046
• Volume: 339.375
• Hydrophobic surface: 209.897
• Hydrophilic surface: 468.471

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• 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