NCID-ZINC04633133

MMsINC code: MMs02392340

• Type: Neutral
• Formula: C₂₁H₂₁N₇O₇
• SMILES: O=C1NC(=Nc2ncc(nc12)CCN(C=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H21N7O7/c22-21-26-17-16(19(33)27-21)24-12(9-23-17)7-8-28(10-29)13-3-1-11(2-4-13)18(32)25-14(20(34)35)5-6-15(30)31/h1-4,9-10,14H,5-8H2,(H,25,32)(H,30,31)(H,34,35)(H3,22,23,26,27,33)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=79.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.441 g/mol
• logS: -2.28273
• SlogP: -0.58053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478349
• Sterimol/B1: 3.21917
• Sterimol/B2: 3.59798
• Sterimol/B3: 4.89645
• Sterimol/B4: 9.5758
• Sterimol/L: 20.3232

Surface and Volume Properties

• Accessible surface: 750.433
• Positive charged surface: 461.712
• Negative charged surface: 288.721
• Volume: 410
• Hydrophobic surface: 273.341
• Hydrophilic surface: 477.092

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