NCID-ZINC04633072

MMsINC code: MMs02392318

• Type: Neutral
• Formula: C₁₈H₁₈N₈O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ncc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-21-11-3-1-8(5-20-11)15(29)24-10(17(31)32)2-4-12(27)28/h1,3,5,7,10H,2,4,6H2,(H,20,21)(H,24,29)(H,27,28)(H,31,32)(H3,19,22,25,26,30)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=62.3767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.392 g/mol
• logS: -1.07846
• SlogP: -0.5125
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414502
• Sterimol/B1: 2.48126
• Sterimol/B2: 3.08475
• Sterimol/B3: 5.22161
• Sterimol/B4: 7.47812
• Sterimol/L: 21.4437

Surface and Volume Properties

• Accessible surface: 703.411
• Positive charged surface: 453.974
• Negative charged surface: 249.437
• Volume: 370.125
• Hydrophobic surface: 228.853
• Hydrophilic surface: 474.558

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0