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| SMILES: | O(CC)c1cc2c(nc(nc2C)NC=2NC(=O)C(N=2)CC(=O)[O-])cc1 |
| InChI: | InChI=1/C16H17N5O4/c1-3-25-9-4-5-11-10(6-9)8(2)17-15(18-11)21-16-19-12(7-13(22)23)14(24)20-16/h4-6,12H,3,7H2,1-2H3,(H,22,23)(H2,17,18,19,20,21,24)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=2.43686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.335 g/mol | logS: -4.23958 | SlogP: -0.25678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.019645 | Sterimol/B1: 2.9662 | Sterimol/B2: 3.16412 | Sterimol/B3: 4.13907 | |||
| Sterimol/B4: 7.66802 | Sterimol/L: 17.5264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.837 | Positive charged surface: 369.142 | Negative charged surface: 227.731 | Volume: 303 | |||
| Hydrophobic surface: 332.351 | Hydrophilic surface: 270.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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