NCID-ZINC03874444

MMsINC code: MMs02381664

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCc3ccccc3)c2nc1
• InChI: InChI=1/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14+,15+,18+/m0/s1

Potential Energy
Epot(MMFF94)=126.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.397 g/mol
• logS: -2.86763
• SlogP: 0.18787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0395316
• Sterimol/B1: 3.56723
• Sterimol/B2: 3.63288
• Sterimol/B3: 4.77398
• Sterimol/B4: 4.86956
• Sterimol/L: 19.596

Surface and Volume Properties

• Accessible surface: 640.909
• Positive charged surface: 455.188
• Negative charged surface: 185.721
• Volume: 336.875
• Hydrophobic surface: 390.056
• Hydrophilic surface: 250.853

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