SIAL-ZINC04533978

MMsINC code: MMs03919000

• Type: Neutral
• Formula: C₁₅H₂₂N₆O₁₃P₂
• SMILES: P(OP1(OCC2OC(Nc3ncnc4n(C5OC(CO1)C(O)C5O)c(nc34)N)C(O)C2O)=O)(O)(O)=O
• InChI: InChI=1/C15H22N6O13P2/c16-15-19-6-11-17-3-18-12(6)21(15)14-10(25)8(23)5(33-14)2-31-36(29,34-35(26,27)28)30-1-4-7(22)9(24)13(20-11)32-4/h3-5,7-10,13-14,22-25H,1-2H2,(H2,16,19)(H,17,18,20)(H2,26,27,28)/t4-,5+,7+,8-,9+,10-,13+,14-,36-/m1/s1

Potential Energy
Epot(MMFF94)=-12.3042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.318 g/mol
• logS: -1.19719
• SlogP: -4.8944
• Reactive groups: 0

Topological Properties

• Globularity: 0.211595
• Sterimol/B1: 2.097
• Sterimol/B2: 2.54902
• Sterimol/B3: 7.34813
• Sterimol/B4: 7.43959
• Sterimol/L: 14.6855

Surface and Volume Properties

• Accessible surface: 602.167
• Positive charged surface: 428.955
• Negative charged surface: 173.212
• Volume: 403
• Hydrophobic surface: 193.495
• Hydrophilic surface: 408.672

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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