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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CC[NH2+]CC1 |
| InChI: | InChI=1/C14H20N6O5/c21-5-7-9(22)10(23)13(25-7)20-11-8(12(24)17-6-16-11)18-14(20)19-3-1-15-2-4-19/h6-7,9-10,13,15,21-23H,1-5H2,(H,16,17,24)/p+1/t7-,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.8663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.359 g/mol | logS: -1.03527 | SlogP: -3.6233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134834 | Sterimol/B1: 3.12187 | Sterimol/B2: 4.32891 | Sterimol/B3: 4.49966 | |||
| Sterimol/B4: 7.71533 | Sterimol/L: 12.4164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.899 | Positive charged surface: 417.581 | Negative charged surface: 122.318 | Volume: 303.625 | |||
| Hydrophobic surface: 245.019 | Hydrophilic surface: 294.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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