PUBCHEM-ZINC06386427

MMsINC code: MMs03700225

• Type: Neutral
• Formula: C₁₈H₂₄N₆O₄
• SMILES: O1C(C(=O)NCC)C(O)C(O)C1n1c2nc(nc(N)c2nc1)C#CCCCC
• InChI: InChI=1/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13-,14+,18-/m0/s1

Potential Energy
Epot(MMFF94)=78.2838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.428 g/mol
• logS: -4.26509
• SlogP: -0.198992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278895
• Sterimol/B1: 2.10475
• Sterimol/B2: 2.78245
• Sterimol/B3: 3.74935
• Sterimol/B4: 11.5716
• Sterimol/L: 19.5578

Surface and Volume Properties

• Accessible surface: 709.644
• Positive charged surface: 513.552
• Negative charged surface: 196.092
• Volume: 363.375
• Hydrophobic surface: 389.282
• Hydrophilic surface: 320.362

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