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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)CNC(=O)C)CC1N=CN=C1 |
| InChI: | InChI=1/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,8-9H,2,4-5H2,1H3,(H,14,18)(H,15,22)(H,17,19)(H,20,21)/p-1/t8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.0162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.29 g/mol | logS: -1.22819 | SlogP: -3.6552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0354586 | Sterimol/B1: 2.4236 | Sterimol/B2: 3.46303 | Sterimol/B3: 4.73805 | |||
| Sterimol/B4: 4.97026 | Sterimol/L: 17.1693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.03 | Positive charged surface: 346.062 | Negative charged surface: 190.968 | Volume: 271.875 | |||
| Hydrophobic surface: 248.554 | Hydrophilic surface: 288.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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