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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCC[NH3+])c2nc1 |
| InChI: | InChI=1/C14H21N6O4/c15-3-1-2-4-16-12-9-13(18-6-17-12)20(7-19-9)14-11(23)10(22)8(5-21)24-14/h6-8,10-11,14,21-22H,1-5,15H2,(H,16,17,18)/q-1/p+1/t8-,10+,11+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.5265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.368 g/mol | logS: -1.18029 | SlogP: -1.5945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331691 | Sterimol/B1: 2.49851 | Sterimol/B2: 2.72548 | Sterimol/B3: 4.86065 | |||
| Sterimol/B4: 6.45841 | Sterimol/L: 19.7766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.828 | Positive charged surface: 480.754 | Negative charged surface: 122.074 | Volume: 307.875 | |||
| Hydrophobic surface: 306.394 | Hydrophilic surface: 296.434 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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