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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1N1CC[NH2+]CC1 |
| InChI: | InChI=1/C14H19N6O5/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/h6-7,9-10,13,15,21-22H,1-5H2,(H,16,17,24)/q-1/p+1/t7-,9+,10+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.7532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.351 g/mol | logS: -1.10679 | SlogP: -3.1851 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.189617 | Sterimol/B1: 3.54838 | Sterimol/B2: 4.43596 | Sterimol/B3: 4.6746 | |||
| Sterimol/B4: 8.08231 | Sterimol/L: 12.5101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.286 | Positive charged surface: 409.614 | Negative charged surface: 124.672 | Volume: 303.5 | |||
| Hydrophobic surface: 237.256 | Hydrophilic surface: 297.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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: 1 | ||||
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