NCID-ZINC01605035

MMsINC code: MMs02257339

• Type: Neutral
• Formula: C₉H₁₃FN₃O₇P
• SMILES: P(OCC1OC(N2C=C(F)C(=NC2=O)N)CC1O)(O)(O)=O
• InChI: InChI=1/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=-28.9418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.189 g/mol
• logS: -0.65354
• SlogP: -1.786
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842908
• Sterimol/B1: 3.30901
• Sterimol/B2: 3.6471
• Sterimol/B3: 3.88158
• Sterimol/B4: 6.02026
• Sterimol/L: 14.0065

Surface and Volume Properties

• Accessible surface: 496.45
• Positive charged surface: 292.017
• Negative charged surface: 204.433
• Volume: 240
• Hydrophobic surface: 161.514
• Hydrophilic surface: 334.936

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1