NCID-ZINC05179543

MMsINC code: MMs02445966

• Type: Neutral
• Formula: C₁₂H₁₅FN₆O₄
• SMILES: Fc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)C)C1O
• InChI: InChI=1/C12H15FN6O4/c1-4(21)16-6-5(2-20)23-11(8(6)22)19-3-15-7-9(14)17-12(13)18-10(7)19/h3,5-6,8,11,20,22H,2H2,1H3,(H,16,21)(H2,14,17,18)/t5-,6+,8-,11+/m1/s1

Potential Energy
Epot(MMFF94)=78.5085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.288 g/mol
• logS: -2.24187
• SlogP: -1.6016
• Reactive groups: 1

Topological Properties

• Globularity: 0.0514644
• Sterimol/B1: 3.03996
• Sterimol/B2: 3.38741
• Sterimol/B3: 3.40936
• Sterimol/B4: 6.25803
• Sterimol/L: 15.9309

Surface and Volume Properties

• Accessible surface: 508.648
• Positive charged surface: 332.565
• Negative charged surface: 176.083
• Volume: 268.5
• Hydrophobic surface: 229.707
• Hydrophilic surface: 278.941

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1