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| SMILES: | OC(=O)C(NC(=O)c1ccc(Nc2ncccn2)cc1)CCC(O)=O |
| InChI: | InChI=1/C16H16N4O5/c21-13(22)7-6-12(15(24)25)20-14(23)10-2-4-11(5-3-10)19-16-17-8-1-9-18-16/h1-5,8-9,12H,6-7H2,(H,20,23)(H,21,22)(H,24,25)(H,17,18,19)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.5275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.327 g/mol | logS: -2.7313 | SlogP: 1.268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0656994 | Sterimol/B1: 3.0126 | Sterimol/B2: 5.08385 | Sterimol/B3: 5.13567 | |||
| Sterimol/B4: 5.53576 | Sterimol/L: 17.5861 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.459 | Positive charged surface: 378.562 | Negative charged surface: 218.897 | Volume: 303.25 | |||
| Hydrophobic surface: 327.532 | Hydrophilic surface: 269.927 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
