NCID-ZINC01567047

MMsINC code: MMs02228160

• Type: Neutral
• Formula: C₂₀H₁₈N₆O₇
• SMILES: O=C1NC(=Nc2c1nc(cc2)C(=O)Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H18N6O7/c21-20-25-11-5-6-12(23-15(11)18(31)26-20)17(30)22-10-3-1-9(2-4-10)16(29)24-13(19(32)33)7-8-14(27)28/h1-6,13H,7-8H2,(H,22,30)(H,24,29)(H,27,28)(H,32,33)(H3,21,25,26,31)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=74.5255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.399 g/mol
• logS: -3.37785
• SlogP: 0.0713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474755
• Sterimol/B1: 2.43913
• Sterimol/B2: 3.68396
• Sterimol/B3: 4.67566
• Sterimol/B4: 7.46763
• Sterimol/L: 21.6561

Surface and Volume Properties

• Accessible surface: 725.041
• Positive charged surface: 423.996
• Negative charged surface: 301.045
• Volume: 379.75
• Hydrophobic surface: 277.821
• Hydrophilic surface: 447.22

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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