BACHEM-ZINC02522642

MMsINC code: MMs00483413

• Type: Neutral
• Formula: C₉H₁₄N₄O₄
• SMILES: OC(=O)C(NC(=O)C(N)CO)Cc1nc[nH]c1
• InChI: InChI=1/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=50.4068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.235 g/mol
• logS: 0.16572
• SlogP: -2.15883
• Reactive groups: 0

Topological Properties

• Globularity: 0.176021
• Sterimol/B1: 2.55327
• Sterimol/B2: 3.21088
• Sterimol/B3: 4.67467
• Sterimol/B4: 7.03884
• Sterimol/L: 11.7385

Surface and Volume Properties

• Accessible surface: 456.262
• Positive charged surface: 333.311
• Negative charged surface: 122.951
• Volume: 212.5
• Hydrophobic surface: 175.46
• Hydrophilic surface: 280.802

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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