NCID-ZINC05893038

MMsINC code: MMs02511030

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₇
• SMILES: O1C(COC(=O)CCC(O)=O)C(N=[N+]=[N-])CC1N1C=C(Cc2ccccc2)C(=O)NC1=O
• InChI: InChI=1/C20H21N5O7/c21-24-23-14-9-16(32-15(14)11-31-18(28)7-6-17(26)27)25-10-13(19(29)22-20(25)30)8-12-4-2-1-3-5-12/h1-5,10,14-16H,6-9,11H2,(H,26,27)(H,22,29,30)/t14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=44.0716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.416 g/mol
• logS: -2.85397
• SlogP: 1.86667
• Reactive groups: 1

Topological Properties

• Globularity: 0.174078
• Sterimol/B1: 2.23965
• Sterimol/B2: 2.61358
• Sterimol/B3: 6.10928
• Sterimol/B4: 11.1197
• Sterimol/L: 16.4057

Surface and Volume Properties

• Accessible surface: 694.76
• Positive charged surface: 394.099
• Negative charged surface: 300.66
• Volume: 382.25
• Hydrophobic surface: 369.531
• Hydrophilic surface: 325.229

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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