PUBCHEM-ZINC03875300

MMsINC code: MMs03082935

• Type: Neutral
• Formula: C₁₀H₁₄N₄O₉P+
• SMILES: P(OCC1OC([n+]2c3NC(=O)NC(=O)c3[nH]c2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H4,12,13,17,18,19,20,21)/p+1/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=-38.7637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.215 g/mol
• logS: -0.22809
• SlogP: -3.6687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830589
• Sterimol/B1: 2.73806
• Sterimol/B2: 2.85867
• Sterimol/B3: 4.5478
• Sterimol/B4: 6.35615
• Sterimol/L: 15.8904

Surface and Volume Properties

• Accessible surface: 542.653
• Positive charged surface: 351.132
• Negative charged surface: 191.522
• Volume: 269.375
• Hydrophobic surface: 92.216
• Hydrophilic surface: 450.437

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 4

Drug- and Lead-like Properties

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