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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2[n+](c1)CCO)N |
| InChI: | InChI=1/C12H17N5O6/c13-12-14-9-6(10(22)15-12)16(1-2-18)4-17(9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,18-20H,1-3H2,(H3,13,14,15,22)/t5-,7+,8-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=0.383671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.297 g/mol | logS: -0.40426 | SlogP: -3.1309 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109162 | Sterimol/B1: 4.01011 | Sterimol/B2: 4.30519 | Sterimol/B3: 4.43564 | |||
| Sterimol/B4: 7.27985 | Sterimol/L: 13.2416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.779 | Positive charged surface: 392.441 | Negative charged surface: 141.338 | Volume: 273 | |||
| Hydrophobic surface: 184.183 | Hydrophilic surface: 349.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 2 | |||
| 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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