NCID-ZINC05217886

MMsINC code: MMs02450149

• Type: Neutral
• Formula: C₁₂H₁₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCN)c2nc1
• InChI: InChI=1/C12H18N6O4/c13-1-2-14-10-7-11(16-4-15-10)18(5-17-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,19-21H,1-3,13H2,(H,14,15,16)/t6-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=111.343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.314 g/mol
• logS: -0.72962
• SlogP: -2.0961
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444302
• Sterimol/B1: 2.52208
• Sterimol/B2: 2.53552
• Sterimol/B3: 4.15441
• Sterimol/B4: 7.07078
• Sterimol/L: 16.4194

Surface and Volume Properties

• Accessible surface: 530.858
• Positive charged surface: 435.716
• Negative charged surface: 95.1423
• Volume: 268.625
• Hydrophobic surface: 225.482
• Hydrophilic surface: 305.376

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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