BACHEM-ZINC02579085

MMsINC code: MMs00484557

• Type: Neutral
• Formula: C₉H₁₉N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)C)CCCNC(N)=N
• InChI: InChI=1/C9H19N5O3/c1-5(10)7(15)14-6(8(16)17)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)=-5.41681 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: 0.0723677
• Sterimol/B1: 2.24145
• Sterimol/B2: 3.30432
• Sterimol/B3: 4.52876
• Sterimol/B4: 6.99944
• Sterimol/L: 14.3608

Surface and Volume Properties

• Accessible surface: 491.128
• Positive charged surface: 351.751
• Negative charged surface: 139.377
• Volume: 231.125
• Hydrophobic surface: 153.657
• Hydrophilic surface: 337.471

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