PUBCHEM-ZINC05605290

MMsINC code: MMs03322507

• Type: Neutral
• Formula: C₁₈H₂₀N₆O₄
• SMILES: O1C(C(=O)NC)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
• InChI: InChI=1/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/t12-,13+,14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=98.9813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.396 g/mol
• logS: -3.18127
• SlogP: 0.1655
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364817
• Sterimol/B1: 2.10188
• Sterimol/B2: 3.55078
• Sterimol/B3: 3.98242
• Sterimol/B4: 8.04323
• Sterimol/L: 20.3044

Surface and Volume Properties

• Accessible surface: 658.903
• Positive charged surface: 487.15
• Negative charged surface: 171.753
• Volume: 345.25
• Hydrophobic surface: 427.933
• Hydrophilic surface: 230.97

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