NCID-ZINC01691662

MMsINC code: MMs02323674

• Type: Neutral
• Formula: C₁₂H₁₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C#N
• InChI: InChI=1/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=73.2679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.267 g/mol
• logS: -1.65637
• SlogP: -1.40782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0785348
• Sterimol/B1: 3.4776
• Sterimol/B2: 3.54783
• Sterimol/B3: 4.38806
• Sterimol/B4: 6.07059
• Sterimol/L: 13.8415

Surface and Volume Properties

• Accessible surface: 487.338
• Positive charged surface: 337.611
• Negative charged surface: 144.714
• Volume: 246.875
• Hydrophobic surface: 143.868
• Hydrophilic surface: 343.47

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