NCID-ZINC05845661

MMsINC code: MMs02506601

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₇
• SMILES: O=C1NC(=O)N(C=C1)CCCCOC(=O)NC(CCCNC(=O)N)C(O)=O
• InChI: InChI=1/C15H23N5O7/c16-13(24)17-6-3-4-10(12(22)23)18-15(26)27-9-2-1-7-20-8-5-11(21)19-14(20)25/h5,8,10H,1-4,6-7,9H2,(H,18,26)(H,22,23)(H3,16,17,24)(H,19,21,25)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=-41.695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.377 g/mol
• logS: -1.47915
• SlogP: -0.54
• Reactive groups: 0

Topological Properties

• Globularity: 0.0244168
• Sterimol/B1: 3.09222
• Sterimol/B2: 3.46843
• Sterimol/B3: 6.25547
• Sterimol/B4: 6.30052
• Sterimol/L: 21.1807

Surface and Volume Properties

• Accessible surface: 685.987
• Positive charged surface: 461.227
• Negative charged surface: 224.76
• Volume: 337.5
• Hydrophobic surface: 296.029
• Hydrophilic surface: 389.958

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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