NCID-ZINC04963167

MMsINC code: MMs02419809

• Type: Neutral
• Formula: C₁₁H₁₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1nc(c2c1ncnc2N)C#N
• InChI: InChI=1/C11H12N6O4/c12-1-4-6-9(13)14-3-15-10(6)17(16-4)11-8(20)7(19)5(2-18)21-11/h3,5,7-8,11,18-20H,2H2,(H2,13,14,15)/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=88.9176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.255 g/mol
• logS: -1.32955
• SlogP: -2.01282
• Reactive groups: 0

Topological Properties

• Globularity: 0.108202
• Sterimol/B1: 2.47172
• Sterimol/B2: 2.91858
• Sterimol/B3: 4.49437
• Sterimol/B4: 7.79314
• Sterimol/L: 13.8236

Surface and Volume Properties

• Accessible surface: 489.061
• Positive charged surface: 332.289
• Negative charged surface: 150.929
• Volume: 242.25
• Hydrophobic surface: 127.702
• Hydrophilic surface: 361.359

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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