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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NCCCC |
| InChI: | InChI=1/C14H21N6O4/c1-2-3-4-16-14-19-8-11(15)17-6-18-12(8)20(14)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-22H,2-5H2,1H3,(H,16,19)(H2,15,17,18)/q-1/t7-,9+,10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.7526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.36 g/mol | logS: -2.4766 | SlogP: -0.2343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0459262 | Sterimol/B1: 2.86708 | Sterimol/B2: 3.34554 | Sterimol/B3: 5.09545 | |||
| Sterimol/B4: 7.75767 | Sterimol/L: 15.3193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.675 | Positive charged surface: 425.713 | Negative charged surface: 130.963 | Volume: 300.125 | |||
| Hydrophobic surface: 289.071 | Hydrophilic surface: 267.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| 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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