NCID-ZINC05014941

MMsINC code: MMs02428525

• 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)=98.2572 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: 0.0518709
• Sterimol/B1: 2.96721
• Sterimol/B2: 3.33799
• Sterimol/B3: 3.7189
• Sterimol/B4: 5.64445
• Sterimol/L: 14.1162

Surface and Volume Properties

• Accessible surface: 490.517
• Positive charged surface: 360.573
• Negative charged surface: 129.944
• Volume: 245.875
• Hydrophobic surface: 249.566
• Hydrophilic surface: 240.951

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