NCID-ZINC05849973

MMsINC code: MMs02507620

• Type: Ionized
• Formula: C₁₉H₂₂FN₇O₁₁P-
• 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)/p-1/t10-,11-,12+,13-,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=-31.4721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.395 g/mol
• logS: -2.14305
• SlogP: -1.3852
• Reactive groups: 1

Topological Properties

• Globularity: 0.0500178
• Sterimol/B1: 2.88501
• Sterimol/B2: 3.64275
• Sterimol/B3: 4.93572
• Sterimol/B4: 10.1861
• Sterimol/L: 19.8666

Surface and Volume Properties

• Accessible surface: 809.866
• Positive charged surface: 406.176
• Negative charged surface: 403.69
• Volume: 441.625
• Hydrophobic surface: 373.91
• Hydrophilic surface: 435.956

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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