NCID-ZINC01576606

MMsINC code: MMs02235159

• Type: Neutral
• Formula: C₂₁H₂₀N₆O₇
• SMILES: O=C1NC(=Nc2c1nc(cc2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H20N6O7/c22-21-25-14-6-3-12(23-17(14)19(32)26-21)9-27(10-28)13-4-1-11(2-5-13)18(31)24-15(20(33)34)7-8-16(29)30/h1-6,10,15H,7-9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,25,26,32)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=73.4135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.426 g/mol
• logS: -3.16814
• SlogP: 0.2484
• Reactive groups: 0

Topological Properties

• Globularity: 0.110832
• Sterimol/B1: 2.69168
• Sterimol/B2: 3.66054
• Sterimol/B3: 7.21032
• Sterimol/B4: 8.84942
• Sterimol/L: 17.1233

Surface and Volume Properties

• Accessible surface: 719.557
• Positive charged surface: 443.801
• Negative charged surface: 275.756
• Volume: 399.75
• Hydrophobic surface: 275.669
• Hydrophilic surface: 443.888

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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