BACHEM-ZINC02561051

MMsINC code: MMs00484138

• Type: Neutral
• Formula: C₁₀H₁₄N₄O₅
• SMILES: OC(=O)C(NC(=O)C(N)Cc1nc[nH]c1)CC(O)=O
• InChI: InChI=1/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=37.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.245 g/mol
• logS: 0.08542
• SlogP: -1.67643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0918284
• Sterimol/B1: 2.78261
• Sterimol/B2: 3.99125
• Sterimol/B3: 4.42339
• Sterimol/B4: 5.66546
• Sterimol/L: 13.7669

Surface and Volume Properties

• Accessible surface: 483.92
• Positive charged surface: 325.513
• Negative charged surface: 158.407
• Volume: 230.375
• Hydrophobic surface: 166.603
• Hydrophilic surface: 317.317

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