NCID-ZINC04534372

MMsINC code: MMs02390229

• Type: Neutral
• Formula: C₁₈H₂₅N₆O₁₂P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)=O
• InChI: InChI=1/C18H25N6O12P/c19-9-1-3-23(17(29)21-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-25)34-16(13(14)28)24-4-2-10(20)22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H2,19,21,29)(H2,20,22,30)/t7-,8-,11+,12+,13+,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=61.8831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.402 g/mol
• logS: -0.88958
• SlogP: -4.4438
• Reactive groups: 0

Topological Properties

• Globularity: 0.0961428
• Sterimol/B1: 4.11229
• Sterimol/B2: 4.27669
• Sterimol/B3: 5.54757
• Sterimol/B4: 8.74293
• Sterimol/L: 17.1154

Surface and Volume Properties

• Accessible surface: 786.392
• Positive charged surface: 506.713
• Negative charged surface: 279.679
• Volume: 427.75
• Hydrophobic surface: 281.299
• Hydrophilic surface: 505.093

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• 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