NCID-ZINC04973223

MMsINC code: MMs02422138

• Type: Neutral
• Formula: C₂₀H₁₈N₆O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)\C=C/c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H18N6O6/c21-20-25-16-15(18(30)26-20)23-12(9-22-16)6-3-10-1-4-11(5-2-10)17(29)24-13(19(31)32)7-8-14(27)28/h1-6,9,13H,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,26,30)/b6-3-/t13-/m0/s1

Potential Energy
Epot(MMFF94)=102.464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.4 g/mol
• logS: -2.70826
• SlogP: 0.3844
• Reactive groups: 0

Topological Properties

• Globularity: 0.137389
• Sterimol/B1: 3.56993
• Sterimol/B2: 3.69553
• Sterimol/B3: 5.91693
• Sterimol/B4: 8.72133
• Sterimol/L: 15.794

Surface and Volume Properties

• Accessible surface: 656.795
• Positive charged surface: 421.569
• Negative charged surface: 235.226
• Volume: 372.875
• Hydrophobic surface: 271.818
• Hydrophilic surface: 384.977

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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