NCID-ZINC05822765

MMsINC code: MMs02502657

• Type: Neutral
• Formula: C₂₁H₂₄N₆O₇
• SMILES: O1C(COC(=O)NC(Cc2ccccc2)C(OC)=O)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C21H24N6O7/c1-12-10-27(20(30)24-18(12)28)17-9-14(25-26-22)16(34-17)11-33-21(31)23-15(19(29)32-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,23,31)(H,24,28,30)/t14-,15+,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=55.9586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.458 g/mol
• logS: -3.35104
• SlogP: 1.74637
• Reactive groups: 1

Topological Properties

• Globularity: 0.15594
• Sterimol/B1: 3.28548
• Sterimol/B2: 4.63809
• Sterimol/B3: 8.10148
• Sterimol/B4: 8.54317
• Sterimol/L: 17.8964

Surface and Volume Properties

• Accessible surface: 778.116
• Positive charged surface: 466.261
• Negative charged surface: 311.855
• Volume: 416.5
• Hydrophobic surface: 512.246
• Hydrophilic surface: 265.87

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0