NCID-ZINC04771429

MMsINC code: MMs02402618

• Type: Neutral
• Formula: C₂₁H₂₂N₈O₇
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(N)c([N+](=O)[O-])c3N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C21H22N8O7/c1-28(9-11-8-24-19-16(25-11)15(22)17(29(35)36)18(23)27-19)12-4-2-10(3-5-12)20(32)26-13(21(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=173.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.456 g/mol
• logS: -3.74854
• SlogP: 1.048
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425567
• Sterimol/B1: 2.50305
• Sterimol/B2: 3.52963
• Sterimol/B3: 4.2747
• Sterimol/B4: 10.5988
• Sterimol/L: 20.7185

Surface and Volume Properties

• Accessible surface: 759.492
• Positive charged surface: 456.153
• Negative charged surface: 303.339
• Volume: 420.125
• Hydrophobic surface: 294.399
• Hydrophilic surface: 465.093

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0