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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])CNC(=O)C[NH3+] |
| InChI: | InChI=1/C10H20N6O4/c11-4-7(17)15-5-8(18)16-6(9(19)20)2-1-3-14-10(12)13/h6H,1-5,11H2,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14)/p+1/t6-/m0/s1 |
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Potential Energy Epot(MMFF94)=-33.4502 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.316 g/mol | logS: -0.55863 | SlogP: -6.9772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0349578 | Sterimol/B1: 2.83505 | Sterimol/B2: 3.47885 | Sterimol/B3: 5.37581 | |||
| Sterimol/B4: 5.77905 | Sterimol/L: 17.4738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.26 | Positive charged surface: 429.34 | Negative charged surface: 136.919 | Volume: 269.625 | |||
| Hydrophobic surface: 162.727 | Hydrophilic surface: 403.533 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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