PUBCHEM-ZINC05116896

MMsINC code: MMs03204547

• Type: Neutral
• Formula: C₁₃H₂₂N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)Cc1[nH]cnc1)CCCN
• InChI: InChI=1/C13H22N6O4/c14-3-1-2-9(13(22)23)19-12(21)10(18-11(20)5-15)4-8-6-16-7-17-8/h6-7,9-10H,1-5,14-15H2,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=75.1167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.357 g/mol
• logS: -0.30429
• SlogP: -2.29603
• Reactive groups: 0

Topological Properties

• Globularity: 0.171945
• Sterimol/B1: 2.75648
• Sterimol/B2: 4.54076
• Sterimol/B3: 5.60316
• Sterimol/B4: 5.98559
• Sterimol/L: 14.8723

Surface and Volume Properties

• Accessible surface: 579.708
• Positive charged surface: 454.785
• Negative charged surface: 124.924
• Volume: 300.5
• Hydrophobic surface: 263.679
• Hydrophilic surface: 316.029

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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