NCID-ZINC05372825

MMsINC code: MMs02456557

• Type: Neutral
• Formula: C₂₄H₃₂N₁₂O₄
• SMILES: O=C(Nc1cc(n(c1)C)C(=O)NCCC(N)=N)c1n(cc(NC(=O)c2n(cc(NC(=O)CNC(N)=N)c2)C)c1)C
• InChI: InChI=1/C24H32N12O4/c1-34-11-14(7-16(34)21(38)29-5-4-19(25)26)32-23(40)18-8-15(12-36(18)3)33-22(39)17-6-13(10-35(17)2)31-20(37)9-30-24(27)28/h6-8,10-12H,4-5,9H2,1-3H3,(H3,25,26)(H,29,38)(H,31,37)(H,32,40)(H,33,39)(H4,27,28,30)

Potential Energy
Epot(MMFF94)=20.4535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.6 g/mol
• logS: -1.82531
• SlogP: 0.76174
• Reactive groups: 1

Topological Properties

• Globularity: 0.0051011
• Sterimol/B1: 2.70773
• Sterimol/B2: 3.03958
• Sterimol/B3: 3.43065
• Sterimol/B4: 8.87186
• Sterimol/L: 27.8173

Surface and Volume Properties

• Accessible surface: 933.983
• Positive charged surface: 676.856
• Negative charged surface: 257.126
• Volume: 503.5
• Hydrophobic surface: 443.703
• Hydrophilic surface: 490.28

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0