NCID-ZINC05886529

MMsINC code: MMs02509942

• Type: Neutral
• Formula: C₁₀H₁₄FN₃O₆
• SMILES: FC1=CN(C2OC(CO)C(O)C(O)C2N)C(=O)NC1=O
• InChI: InChI=1/C10H14FN3O6/c11-3-1-14(10(19)13-8(3)18)9-5(12)7(17)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2,12H2,(H,13,18,19)/t4-,5+,6+,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=67.53 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.235 g/mol
• logS: 0.04775
• SlogP: -2.7757
• Reactive groups: 0

Topological Properties

• Globularity: 0.136496
• Sterimol/B1: 3.20489
• Sterimol/B2: 3.53182
• Sterimol/B3: 3.9157
• Sterimol/B4: 5.9737
• Sterimol/L: 12.4611

Surface and Volume Properties

• Accessible surface: 446.832
• Positive charged surface: 291.466
• Negative charged surface: 155.367
• Volume: 226.625
• Hydrophobic surface: 171.725
• Hydrophilic surface: 275.107

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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