FDA-ZINC03830849

MMsINC code: MMs01726761

• Type: Neutral
• Formula: C₁₀H₁₃FN₅O₇P
• SMILES: P(OCC1OC(n2c3nc(F)nc(N)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=15.6989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.214 g/mol
• logS: -1.64698
• SlogP: -2.6986
• Reactive groups: 1

Topological Properties

• Globularity: 0.0692543
• Sterimol/B1: 3.32773
• Sterimol/B2: 3.57997
• Sterimol/B3: 3.61515
• Sterimol/B4: 6.63929
• Sterimol/L: 14.8519

Surface and Volume Properties

• Accessible surface: 536.028
• Positive charged surface: 324.474
• Negative charged surface: 211.554
• Volume: 266.25
• Hydrophobic surface: 149.806
• Hydrophilic surface: 386.222

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1