PUBCHEM-ZINC04534331

MMsINC code: MMs03130999

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₅
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
• InChI: InChI=1/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13+,14+,15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=124.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.396 g/mol
• logS: -2.60362
• SlogP: -0.2273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0881645
• Sterimol/B1: 3.48562
• Sterimol/B2: 3.76044
• Sterimol/B3: 4.9472
• Sterimol/B4: 6.60539
• Sterimol/L: 17.2685

Surface and Volume Properties

• Accessible surface: 622.213
• Positive charged surface: 457.097
• Negative charged surface: 165.116
• Volume: 343.5
• Hydrophobic surface: 371.044
• Hydrophilic surface: 251.169

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1