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| SMILES: | O1C(CO)C(O)C(O)C1n1c2ncnc(NCC[NH3+])c2nc1 |
| InChI: | InChI=1/C12H18N6O4/c13-1-2-14-10-7-11(16-4-15-10)18(5-17-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,19-21H,1-3,13H2,(H,14,15,16)/p+1/t6-,8+,9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.9405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.322 g/mol | logS: -0.70523 | SlogP: -2.8129 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465224 | Sterimol/B1: 2.36818 | Sterimol/B2: 2.53349 | Sterimol/B3: 4.61455 | |||
| Sterimol/B4: 6.12258 | Sterimol/L: 17.1504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.353 | Positive charged surface: 439.689 | Negative charged surface: 93.6637 | Volume: 272.5 | |||
| Hydrophobic surface: 234.355 | Hydrophilic surface: 298.998 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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