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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(CCCNC(N)=N)C(O)=O |
| InChI: | InChI=1/C16H23N5O5/c17-15(18)19-8-4-7-12(14(23)24)21-13(22)9-20-16(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-4.17435 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.39 g/mol | logS: -2.50032 | SlogP: 0.01187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0314232 | Sterimol/B1: 2.21873 | Sterimol/B2: 5.0016 | Sterimol/B3: 5.16134 | |||
| Sterimol/B4: 7.10938 | Sterimol/L: 21.3305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.256 | Positive charged surface: 448.706 | Negative charged surface: 236.551 | Volume: 336.5 | |||
| Hydrophobic surface: 339.743 | Hydrophilic surface: 345.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.