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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1nc[nH]c1)C(O)=O |
| InChI: | InChI=1/C16H18N4O5/c21-14(20-13(15(22)23)6-12-7-17-10-19-12)8-18-16(24)25-9-11-4-2-1-3-5-11/h1-5,7,10,13H,6,8-9H2,(H,17,19)(H,18,24)(H,20,21)(H,22,23)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.343 g/mol | logS: -2.36275 | SlogP: 0.71437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0505294 | Sterimol/B1: 2.23697 | Sterimol/B2: 5.07746 | Sterimol/B3: 5.20108 | |||
| Sterimol/B4: 5.64555 | Sterimol/L: 17.7268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.391 | Positive charged surface: 408.816 | Negative charged surface: 221.575 | Volume: 314.875 | |||
| Hydrophobic surface: 375.313 | Hydrophilic surface: 255.078 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: no related molecules available.