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| SMILES: | O1C(CO)C(O)CC1N1C=C(N=NNCCCc2ccccc2)C(=O)NC1=O |
| InChI: | InChI=1/C18H23N5O5/c24-11-15-14(25)9-16(28-15)23-10-13(17(26)20-18(23)27)21-22-19-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10,14-16,24-25H,4,7-9,11H2,(H,19,21)(H,20,26,27)/t14-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.8239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.412 g/mol | logS: -2.10936 | SlogP: 0.43737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161182 | Sterimol/B1: 2.85402 | Sterimol/B2: 4.29834 | Sterimol/B3: 5.95505 | |||
| Sterimol/B4: 7.98386 | Sterimol/L: 14.4639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.752 | Positive charged surface: 413.97 | Negative charged surface: 227.782 | Volume: 351.625 | |||
| Hydrophobic surface: 435.774 | Hydrophilic surface: 205.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.