NCID-ZINC05395607

MMsINC code: MMs02458908

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)N=C(NCCc3ccccc3)c2nc1
• InChI: InChI=1/C18H21N5O5/c24-8-11-13(25)14(26)17(28-11)23-9-20-12-15(21-18(27)22-16(12)23)19-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22,27)/t11-,13+,14+,17+/m0/s1

Potential Energy
Epot(MMFF94)=119.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.396 g/mol
• logS: -2.38904
• SlogP: -0.28553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0404199
• Sterimol/B1: 3.58457
• Sterimol/B2: 3.70476
• Sterimol/B3: 4.75041
• Sterimol/B4: 5.36145
• Sterimol/L: 19.5807

Surface and Volume Properties

• Accessible surface: 644.909
• Positive charged surface: 424.349
• Negative charged surface: 220.561
• Volume: 341.75
• Hydrophobic surface: 374.384
• Hydrophilic surface: 270.525

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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