NCID-ZINC01702204

MMsINC code: MMs02331578

• Type: Neutral
• Formula: C₂₀H₁₉N₅O₆
• SMILES: O=C1NC(=Nc2c1cc(cc2)CNc1ccc(cc1)C(=O)NC(CC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H19N5O6/c21-20-24-14-6-1-10(7-13(14)18(29)25-20)9-22-12-4-2-11(3-5-12)17(28)23-15(19(30)31)8-16(26)27/h1-7,15,22H,8-9H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=37.6764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.401 g/mol
• logS: -3.72275
• SlogP: 0.9124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334925
• Sterimol/B1: 2.36628
• Sterimol/B2: 2.80832
• Sterimol/B3: 5.13364
• Sterimol/B4: 6.8425
• Sterimol/L: 21.7459

Surface and Volume Properties

• Accessible surface: 695.73
• Positive charged surface: 417.08
• Negative charged surface: 278.65
• Volume: 367.125
• Hydrophobic surface: 308.646
• Hydrophilic surface: 387.084

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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