NCID-ZINC05849948

MMsINC code: MMs02507609

• Type: Neutral
• Formula: C₁₉H₂₃FN₇O₁₁P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C19H23FN7O11P/c1-8-4-26(18(31)22-16(8)29)14-2-10(24-25-21)12(37-14)6-35-39(33,34)36-7-13-11(28)3-15(38-13)27-5-9(20)17(30)23-19(27)32/h4-5,10-15,28H,2-3,6-7H2,1H3,(H,33,34)(H,22,29,31)(H,23,30,32)/t10-,11+,12-,13+,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=10.4465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.403 g/mol
• logS: -2.07153
• SlogP: -0.7532
• Reactive groups: 1

Topological Properties

• Globularity: 0.0601582
• Sterimol/B1: 2.56613
• Sterimol/B2: 2.9451
• Sterimol/B3: 5.30608
• Sterimol/B4: 10.227
• Sterimol/L: 17.2253

Surface and Volume Properties

• Accessible surface: 837.488
• Positive charged surface: 475.256
• Negative charged surface: 362.232
• Volume: 440.75
• Hydrophobic surface: 391.708
• Hydrophilic surface: 445.78

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0