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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=41.5689 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: 0.10133 | Sterimol/B1: 2.26137 | Sterimol/B2: 4.59974 | Sterimol/B3: 5.00217 | |||
| Sterimol/B4: 6.08781 | Sterimol/L: 16.4074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.834 | Positive charged surface: 433.548 | Negative charged surface: 153.286 | Volume: 307.5 | |||
| Hydrophobic surface: 240.099 | Hydrophilic surface: 346.735 | |||||
| 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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