NCID-ZINC05461432

MMsINC code: MMs02463944

• Type: Neutral
• Formula: C₁₇H₂₅N₅O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCNC(N)=N)C(O)=O)C
• InChI: InChI=1/C17H25N5O5/c1-11(21-17(26)27-10-12-6-3-2-4-7-12)14(23)22-13(15(24)25)8-5-9-20-16(18)19/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H4,18,19,20)/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=0.767373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.417 g/mol
• logS: -2.82753
• SlogP: 0.40037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333747
• Sterimol/B1: 3.16635
• Sterimol/B2: 3.26213
• Sterimol/B3: 4.11167
• Sterimol/B4: 8.8168
• Sterimol/L: 21.2073

Surface and Volume Properties

• Accessible surface: 699.514
• Positive charged surface: 451.098
• Negative charged surface: 248.416
• Volume: 357.25
• Hydrophobic surface: 358.153
• Hydrophilic surface: 341.361

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0