NCID-ZINC04897200

MMsINC code: MMs02414236

• Type: Neutral
• Formula: C₁₆H₂₁N₆O₁₄P
• SMILES: P(OCC1OC(N2N=CC(=O)NC2=O)C(O)C1O)(OCC1OC(N2N=CC(=O)NC2=O)C(O)C1O)(O)=O
• InChI: InChI=1/C16H21N6O14P/c23-7-1-17-21(15(29)19-7)13-11(27)9(25)5(35-13)3-33-37(31,32)34-4-6-10(26)12(28)14(36-6)22-16(30)20-8(24)2-18-22/h1-2,5-6,9-14,25-28H,3-4H2,(H,31,32)(H,19,23,29)(H,20,24,30)/t5-,6+,9+,10-,11-,12-,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=119.727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.346 g/mol
• logS: -0.4214
• SlogP: -5.9816
• Reactive groups: 0

Topological Properties

• Globularity: 0.0890053
• Sterimol/B1: 2.56986
• Sterimol/B2: 4.25749
• Sterimol/B3: 6.95646
• Sterimol/B4: 7.29039
• Sterimol/L: 17.812

Surface and Volume Properties

• Accessible surface: 777.038
• Positive charged surface: 518.787
• Negative charged surface: 258.251
• Volume: 414
• Hydrophobic surface: 212.951
• Hydrophilic surface: 564.087

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 16
• Acid groups: 0
• Basic groups: 0
• 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