PUBCHEM-ZINC05889481

MMsINC code: MMs03430984

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₅
• SMILES: O(CCC(=O)NCC(O)=O)c1cc(ccc1OC)Cc1cnc(nc1N)N
• InChI: InChI=1/C17H21N5O5/c1-26-12-3-2-10(6-11-8-21-17(19)22-16(11)18)7-13(12)27-5-4-14(23)20-9-15(24)25/h2-3,7-8H,4-6,9H2,1H3,(H,20,23)(H,24,25)(H4,18,19,21,22)

Potential Energy
Epot(MMFF94)=41.9755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.385 g/mol
• logS: -2.59652
• SlogP: 0.21007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685176
• Sterimol/B1: 2.30625
• Sterimol/B2: 2.83213
• Sterimol/B3: 5.01832
• Sterimol/B4: 11.2964
• Sterimol/L: 17.5377

Surface and Volume Properties

• Accessible surface: 648.261
• Positive charged surface: 478.153
• Negative charged surface: 170.108
• Volume: 339.625
• Hydrophobic surface: 331.319
• Hydrophilic surface: 316.942

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1