BACHEM-ZINC04760989

MMsINC code: MMs00484810

• Type: Neutral
• Formula: C₉H₁₆N₄O₅
• SMILES: OC(=O)CNC(=O)CNC(=O)CNC(=O)C(N)C
• InChI: InChI=1/C9H16N4O5/c1-5(10)9(18)13-3-7(15)11-2-6(14)12-4-8(16)17/h5H,2-4,10H2,1H3,(H,11,15)(H,12,14)(H,13,18)(H,16,17)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=53.8257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.25 g/mol
• logS: -0.12266
• SlogP: -3.2332
• Reactive groups: 0

Topological Properties

• Globularity: 0.0156668
• Sterimol/B1: 2.1427
• Sterimol/B2: 2.48112
• Sterimol/B3: 3.53037
• Sterimol/B4: 4.83898
• Sterimol/L: 18.7855

Surface and Volume Properties

• Accessible surface: 510.365
• Positive charged surface: 349.789
• Negative charged surface: 160.576
• Volume: 229.5
• Hydrophobic surface: 173.876
• Hydrophilic surface: 336.489

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1