NCID-ZINC01573662

MMsINC code: MMs02233025

• Type: Neutral
• Formula: C₂₁H₂₁N₇O₇
• SMILES: O=C1NC(=Nc2ncc(nc12)CN(C(=O)C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H21N7O7/c1-10(29)28(9-12-8-23-17-16(24-12)19(33)27-21(22)26-17)13-4-2-11(3-5-13)18(32)25-14(20(34)35)6-7-15(30)31/h2-5,8,14H,6-7,9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H3,22,23,26,27,33)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=95.7782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.441 g/mol
• logS: -2.33234
• SlogP: 0.0335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888981
• Sterimol/B1: 2.3977
• Sterimol/B2: 4.58175
• Sterimol/B3: 4.71862
• Sterimol/B4: 8.7914
• Sterimol/L: 20.0893

Surface and Volume Properties

• Accessible surface: 750.856
• Positive charged surface: 467.345
• Negative charged surface: 283.511
• Volume: 412.375
• Hydrophobic surface: 288.455
• Hydrophilic surface: 462.401

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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