BACHEM-ZINC02516113

MMsINC code: MMs00483255

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₄
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=28.4896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.38 g/mol
• logS: -1.64181
• SlogP: -0.90536
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706538
• Sterimol/B1: 2.42137
• Sterimol/B2: 4.81465
• Sterimol/B3: 5.7165
• Sterimol/B4: 7.15708
• Sterimol/L: 16.242

Surface and Volume Properties

• Accessible surface: 618.197
• Positive charged surface: 404.545
• Negative charged surface: 213.653
• Volume: 318.5
• Hydrophobic surface: 255.016
• Hydrophilic surface: 363.181

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 1
• Oprea's lead like rule: 0