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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NC(C(=O)N)C |
| InChI: | InChI=1/C14H20N6O4/c1-7(12(15)22)18-14(24)10(4-8-5-16-6-17-8)20-13(23)9-2-3-11(21)19-9/h5-7,9-10H,2-4H2,1H3,(H2,15,22)(H,16,17)(H,18,24)(H,19,21)(H,20,23)/p+1/t7-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.8535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.36 g/mol | logS: -1.50867 | SlogP: -2.87533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773161 | Sterimol/B1: 2.87453 | Sterimol/B2: 3.04404 | Sterimol/B3: 4.00603 | |||
| Sterimol/B4: 7.51611 | Sterimol/L: 16.6884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.854 | Positive charged surface: 434.014 | Negative charged surface: 149.84 | Volume: 307.125 | |||
| Hydrophobic surface: 242.379 | Hydrophilic surface: 341.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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