PUBCHEM-ZINC03874461

MMsINC code: MMs03082381

• Type: Neutral
• Formula: C₁₈H₁₉N₅O₅
• SMILES: O1C(CO)C(O)CC1n1c2ncnc(NC(=O)COc3ccccc3)c2nc1
• InChI: InChI=1/C18H19N5O5/c24-7-13-12(25)6-15(28-13)23-10-21-16-17(19-9-20-18(16)23)22-14(26)8-27-11-4-2-1-3-5-11/h1-5,9-10,12-13,15,24-25H,6-8H2,(H,19,20,22,26)/t12-,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=101.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.38 g/mol
• logS: -3.69292
• SlogP: 0.58
• Reactive groups: 0

Topological Properties

• Globularity: 0.0209444
• Sterimol/B1: 3.20894
• Sterimol/B2: 3.34928
• Sterimol/B3: 3.77576
• Sterimol/B4: 6.45751
• Sterimol/L: 21.1145

Surface and Volume Properties

• Accessible surface: 664.072
• Positive charged surface: 466.663
• Negative charged surface: 197.409
• Volume: 340
• Hydrophobic surface: 412.87
• Hydrophilic surface: 251.202

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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