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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CC[NH+](CC1)C |
| InChI: | InChI=1/C15H22N6O5/c1-19-2-4-20(5-3-19)15-18-9-12(16-7-17-13(9)25)21(15)14-11(24)10(23)8(6-22)26-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,16,17,25)/p+1/t8-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.3909 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.386 g/mol | logS: -1.16622 | SlogP: -3.672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137022 | Sterimol/B1: 3.77892 | Sterimol/B2: 3.90515 | Sterimol/B3: 4.10817 | |||
| Sterimol/B4: 7.83757 | Sterimol/L: 14.1107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.27 | Positive charged surface: 450.076 | Negative charged surface: 110.195 | Volume: 323 | |||
| Hydrophobic surface: 276.472 | Hydrophilic surface: 283.798 | |||||
| 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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