FDA-ZINC03830848

MMsINC code: MMs01726759

• 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)=4.09694 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: 0.0887291
• Sterimol/B1: 2.75893
• Sterimol/B2: 2.96768
• Sterimol/B3: 4.52074
• Sterimol/B4: 5.76734
• Sterimol/L: 15.9042

Surface and Volume Properties

• Accessible surface: 544.882
• Positive charged surface: 346.583
• Negative charged surface: 198.3
• Volume: 266.625
• Hydrophobic surface: 174.139
• Hydrophilic surface: 370.743

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