NCID-ZINC01727444

MMsINC code: MMs02351022

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₅
• SMILES: O(Cc1ccccc1)c1nc(N)c(cn1)C(=O)NC(C(O)C)C(O)=O
• InChI: InChI=1/C16H18N4O5/c1-9(21)12(15(23)24)19-14(22)11-7-18-16(20-13(11)17)25-8-10-5-3-2-4-6-10/h2-7,9,12,21H,8H2,1H3,(H,19,22)(H,23,24)(H2,17,18,20)/t9-,12-/m1/s1

Potential Energy
Epot(MMFF94)=60.6732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.343 g/mol
• logS: -3.00654
• SlogP: 0.468
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450996
• Sterimol/B1: 2.80184
• Sterimol/B2: 2.83954
• Sterimol/B3: 4.55233
• Sterimol/B4: 6.65671
• Sterimol/L: 19.1582

Surface and Volume Properties

• Accessible surface: 606.778
• Positive charged surface: 390.118
• Negative charged surface: 216.66
• Volume: 309.75
• Hydrophobic surface: 335.856
• Hydrophilic surface: 270.922

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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