BACHEM-ZINC02572103

MMsINC code: MMs00484468

• Type: Ionized
• Formula: C₉H₂₀N₅O₄+
• SMILES: OCC(NC(=O)C([NH3+])CCCNC(=[NH2+])N)C(=O)[O-]
• InChI: InChI=1/C9H19N5O4/c10-5(2-1-3-13-9(11)12)7(16)14-6(4-15)8(17)18/h5-6,15H,1-4,10H2,(H,14,16)(H,17,18)(H4,11,12,13)/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-37.3548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.29 g/mol
• logS: -0.18352
• SlogP: -6.7325
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552443
• Sterimol/B1: 3.30356
• Sterimol/B2: 3.39426
• Sterimol/B3: 3.9904
• Sterimol/B4: 5.59265
• Sterimol/L: 16.0781

Surface and Volume Properties

• Accessible surface: 511.193
• Positive charged surface: 378.127
• Negative charged surface: 133.066
• Volume: 242.75
• Hydrophobic surface: 160.839
• Hydrophilic surface: 350.354

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 4
• 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: 0