PUBCHEM-ZINC03870151

MMsINC code: MMs03079296

• Type: Neutral
• Formula: C₁₅H₂₄N₅O₁₄P₂+
• SMILES: P(OCC1OC(n2cnc-3[n+](cnc-3c2N)C2OC(COP(O)(O)=O)C(O)C2O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H4,25,26,27,28,29,30)/p+1/t5-,6-,8+,9+,10+,11+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=41.3514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.326 g/mol
• logS: 0.02795
• SlogP: -6.2398
• Reactive groups: 0

Topological Properties

• Globularity: 0.134702
• Sterimol/B1: 3.95957
• Sterimol/B2: 5.54543
• Sterimol/B3: 6.58323
• Sterimol/B4: 6.89476
• Sterimol/L: 19.3464

Surface and Volume Properties

• Accessible surface: 777.467
• Positive charged surface: 520.28
• Negative charged surface: 257.187
• Volume: 412.375
• Hydrophobic surface: 235.491
• Hydrophilic surface: 541.976

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 16
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0