PUBCHEM-ZINC05389853

MMsINC code: MMs03255592

• Type: Neutral
• Formula: C₁₇H₂₀N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCc1ccccc1
• InChI: InChI=1/C17H20N6O4/c18-14-11-15(21-8-20-14)23(16-13(26)12(25)10(7-24)27-16)17(22-11)19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,24-26H,6-7H2,(H,19,22)(H2,18,20,21)/t10-,12+,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=90.3272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.385 g/mol
• logS: -3.12878
• SlogP: -0.006
• Reactive groups: 0

Topological Properties

• Globularity: 0.117355
• Sterimol/B1: 3.12416
• Sterimol/B2: 3.99308
• Sterimol/B3: 4.46475
• Sterimol/B4: 9.13522
• Sterimol/L: 14.8047

Surface and Volume Properties

• Accessible surface: 630.662
• Positive charged surface: 452.6
• Negative charged surface: 178.062
• Volume: 331.25
• Hydrophobic surface: 328.092
• Hydrophilic surface: 302.57

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