ANALYTICONDISCOVERY-ZINC04221599

MMsINC code: MMs00029980

• Type: Neutral
• Formula: C₁₅H₂₅N₅O₆
• SMILES: OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NC(CC(=O)N)C(=O)N
• InChI: InChI=1/C15H25N5O6/c1-6(18-2)14(25)19-8-3-7(4-10(21)12(8)23)15(26)20-9(13(17)24)5-11(16)22/h3,6,8-10,12,18,21,23H,4-5H2,1-2H3,(H2,16,22)(H2,17,24)(H,19,25)(H,20,26)/t6-,8+,9+,10+,12+/m0/s1

Potential Energy
Epot(MMFF94)=68.7443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.394 g/mol
• logS: -0.60996
• SlogP: -4.0235
• Reactive groups: 0

Topological Properties

• Globularity: 0.139101
• Sterimol/B1: 2.39351
• Sterimol/B2: 3.81216
• Sterimol/B3: 5.51148
• Sterimol/B4: 7.36322
• Sterimol/L: 16.4752

Surface and Volume Properties

• Accessible surface: 632.396
• Positive charged surface: 450.929
• Negative charged surface: 181.468
• Volume: 332.125
• Hydrophobic surface: 246.674
• Hydrophilic surface: 385.722

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0