NCID-ZINC04621775

MMsINC code: MMs02392143

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₇
• SMILES: O=C1N(CC2N(C3=C(N=C(NC3=O)N)NC2)C1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H23N7O7/c22-21-25-17-16(19(33)26-21)28-9-14(29)27(8-12(28)7-23-17)11-3-1-10(2-4-11)18(32)24-13(20(34)35)5-6-15(30)31/h1-4,12-13H,5-9H2,(H,24,32)(H,30,31)(H,34,35)(H4,22,23,25,26,33)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=134.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.457 g/mol
• logS: -3.10857
• SlogP: -2.0316
• Reactive groups: 0

Topological Properties

• Globularity: 0.0412277
• Sterimol/B1: 2.47317
• Sterimol/B2: 4.43821
• Sterimol/B3: 5.82278
• Sterimol/B4: 6.0331
• Sterimol/L: 22.0237

Surface and Volume Properties

• Accessible surface: 741.859
• Positive charged surface: 491.43
• Negative charged surface: 250.429
• Volume: 408.875
• Hydrophobic surface: 283.289
• Hydrophilic surface: 458.57

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0