BACHEM-ZINC02391078

MMsINC code: MMs00483068

• Type: Neutral
• Formula: C₁₁H₁₆N₄O₅
• SMILES: OC(=O)C(NC(=O)C(N)Cc1nc[nH]c1)CCC(O)=O
• InChI: InChI=1/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=39.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.272 g/mol
• logS: -0.11635
• SlogP: -1.28633
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811992
• Sterimol/B1: 2.52024
• Sterimol/B2: 4.54473
• Sterimol/B3: 4.99188
• Sterimol/B4: 5.28827
• Sterimol/L: 14.753

Surface and Volume Properties

• Accessible surface: 515.834
• Positive charged surface: 349.544
• Negative charged surface: 166.291
• Volume: 250.125
• Hydrophobic surface: 188.819
• Hydrophilic surface: 327.015

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: 0
• Oprea's lead like rule: 1