NCID-ZINC05103347

MMsINC code: MMs02439772

• Type: Neutral
• Formula: C₁₁H₁₄N₆O₆
• SMILES: O1C(COC(=O)N)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C11H14N6O6/c12-10-15-7-4(8(20)16-10)14-2-17(7)9-6(19)5(18)3(23-9)1-22-11(13)21/h2-3,5-6,9,18-19H,1H2,(H2,13,21)(H3,12,15,16,20)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=33.9269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.269 g/mol
• logS: -1.22358
• SlogP: -2.6173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0871575
• Sterimol/B1: 2.37911
• Sterimol/B2: 2.83091
• Sterimol/B3: 4.73281
• Sterimol/B4: 6.36244
• Sterimol/L: 15.7355

Surface and Volume Properties

• Accessible surface: 532.347
• Positive charged surface: 378.792
• Negative charged surface: 153.555
• Volume: 259.125
• Hydrophobic surface: 136.809
• Hydrophilic surface: 395.538

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 1