PUBCHEM-ZINC05336386

MMsINC code: MMs03243571

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCCc1ccccc1
• InChI: InChI=1/C18H22N6O4/c19-15-12-16(22-9-21-15)24(17-14(27)13(26)11(8-25)28-17)18(23-12)20-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,25-27H,6-8H2,(H,20,23)(H2,19,21,22)/t11-,13+,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=96.6049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.412 g/mol
• logS: -3.19025
• SlogP: -0.22993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801931
• Sterimol/B1: 3.8819
• Sterimol/B2: 4.13237
• Sterimol/B3: 4.33899
• Sterimol/B4: 7.63679
• Sterimol/L: 17.6098

Surface and Volume Properties

• Accessible surface: 657.912
• Positive charged surface: 474.917
• Negative charged surface: 182.995
• Volume: 348.125
• Hydrophobic surface: 355.2
• Hydrophilic surface: 302.712

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: 0
• Oprea's lead like rule: 1