BACHEM-ZINC02562523

MMsINC code: MMs00484270

• Type: Neutral
• Formula: C₉H₁₉N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(N)=N)C
• InChI: InChI=1/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-3.81483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.283 g/mol
• logS: -0.5016
• SlogP: -1.83373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445273
• Sterimol/B1: 2.57399
• Sterimol/B2: 3.42756
• Sterimol/B3: 4.19501
• Sterimol/B4: 5.14895
• Sterimol/L: 15.802

Surface and Volume Properties

• Accessible surface: 499.211
• Positive charged surface: 353.18
• Negative charged surface: 146.031
• Volume: 232.125
• Hydrophobic surface: 152.978
• Hydrophilic surface: 346.233

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• 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: 1