PUBCHEM-ZINC05963316

MMsINC code: MMs03463702

• Type: Neutral
• Formula: C₁₄H₂₀N₄O₅
• SMILES: Oc1cc(cc(O)c1C(C)C)C(N=C(N)N)C(=O)NCC(O)=O
• InChI: InChI=1/C14H20N4O5/c1-6(2)11-8(19)3-7(4-9(11)20)12(18-14(15)16)13(23)17-5-10(21)22/h3-4,6,12,19-20H,5H2,1-2H3,(H,17,23)(H,21,22)(H4,15,16,18)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=52.0759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.337 g/mol
• logS: -2.3144
• SlogP: -0.168
• Reactive groups: 0

Topological Properties

• Globularity: 0.165129
• Sterimol/B1: 3.17012
• Sterimol/B2: 4.6604
• Sterimol/B3: 5.14878
• Sterimol/B4: 8.32598
• Sterimol/L: 13.7554

Surface and Volume Properties

• Accessible surface: 579.174
• Positive charged surface: 392.396
• Negative charged surface: 186.779
• Volume: 291.5
• Hydrophobic surface: 192.671
• Hydrophilic surface: 386.503

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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