NCID-ZINC06010366

MMsINC code: MMs02517156

• Type: Neutral
• Formula: C₁₈H₂₃FN₅O₁₂P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C18H23FN5O12P/c19-7-4-24(18(30)22-15(7)28)12-3-8(25)9(35-12)5-33-37(31,32)34-6-10-13(26)14(27)16(36-10)23-2-1-11(20)21-17(23)29/h1-2,4,8-10,12-14,16,25-27H,3,5-6H2,(H,31,32)(H2,20,21,29)(H,22,28,30)/t8-,9-,10+,12-,13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=49.0057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.377 g/mol
• logS: -1.48237
• SlogP: -3.2495
• Reactive groups: 0

Topological Properties

• Globularity: 0.119424
• Sterimol/B1: 2.98648
• Sterimol/B2: 3.89077
• Sterimol/B3: 7.01888
• Sterimol/B4: 8.00611
• Sterimol/L: 16.7598

Surface and Volume Properties

• Accessible surface: 782.699
• Positive charged surface: 478.546
• Negative charged surface: 304.152
• Volume: 422
• Hydrophobic surface: 313.557
• Hydrophilic surface: 469.142

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• 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