NCID-ZINC04522672

MMsINC code: MMs02389326

• Type: Neutral
• Formula: C₁₂H₁₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N(C)C
• InChI: InChI=1/C12H18N6O4/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,15,16)/t5-,7+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=78.6249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.314 g/mol
• logS: -1.49183
• SlogP: -1.8185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750946
• Sterimol/B1: 3.66938
• Sterimol/B2: 3.72965
• Sterimol/B3: 4.29107
• Sterimol/B4: 6.58585
• Sterimol/L: 14.9138

Surface and Volume Properties

• Accessible surface: 535.29
• Positive charged surface: 460.506
• Negative charged surface: 74.784
• Volume: 274.125
• Hydrophobic surface: 285.204
• Hydrophilic surface: 250.086

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