NCID-ZINC05014942

MMsINC code: MMs02428527

• Type: Neutral
• Formula: C₁₁H₁₄FN₅O₄
• SMILES: Fc1nc(NC)c2ncn(c2n1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C11H14FN5O4/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,15,16)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=78.0788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.262 g/mol
• logS: -1.93498
• SlogP: -1.2859
• Reactive groups: 1

Topological Properties

• Globularity: 0.0584784
• Sterimol/B1: 3.10349
• Sterimol/B2: 3.32024
• Sterimol/B3: 3.49705
• Sterimol/B4: 5.2714
• Sterimol/L: 15.0713

Surface and Volume Properties

• Accessible surface: 500.973
• Positive charged surface: 376.028
• Negative charged surface: 124.945
• Volume: 247.5
• Hydrophobic surface: 267.396
• Hydrophilic surface: 233.577

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