NCID-ZINC04633093

MMsINC code: MMs02392324

• Type: Neutral
• Formula: C₁₈H₁₈N₈O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(nc1)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)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20H,3-4,6H2,(H,24,29)(H,27,28)(H,31,32)(H3,19,22,25,26,30)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=88.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.392 g/mol
• logS: -0.92012
• SlogP: -0.5125
• Reactive groups: 0

Topological Properties

• Globularity: 0.0335674
• Sterimol/B1: 2.41243
• Sterimol/B2: 2.55167
• Sterimol/B3: 5.20324
• Sterimol/B4: 8.12933
• Sterimol/L: 21.4743

Surface and Volume Properties

• Accessible surface: 709.756
• Positive charged surface: 460.858
• Negative charged surface: 248.898
• Volume: 368.5
• Hydrophobic surface: 243.627
• Hydrophilic surface: 466.129

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