PUBCHEM-ZINC03779679

MMsINC code: MMs03075828

• Type: Neutral
• Formula: C₁₈H₂₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)C#CCC1CCCC1
• InChI: InChI=1/C18H23N5O4/c19-16-13-17(22-12(21-16)7-3-6-10-4-1-2-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h9-11,14-15,18,24-26H,1-2,4-6,8H2,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=90.5927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.413 g/mol
• logS: -4.49117
• SlogP: 0.047308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507489
• Sterimol/B1: 3.14891
• Sterimol/B2: 4.26313
• Sterimol/B3: 5.32627
• Sterimol/B4: 7.53842
• Sterimol/L: 17.4621

Surface and Volume Properties

• Accessible surface: 660.381
• Positive charged surface: 510.524
• Negative charged surface: 149.857
• Volume: 346.375
• Hydrophobic surface: 378.258
• Hydrophilic surface: 282.123

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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