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| SMILES: | Cl\C(=C/CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-])\C |
| InChI: | InChI=1/C14H17ClN5O4/c1-7(15)2-3-16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(4-21)24-14/h2,5-6,8,10-11,14,21-22H,3-4H2,1H3,(H,16,17,18)/q-1/b7-2+/t8-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.3487 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.774 g/mol | logS: -2.45379 | SlogP: 0.6349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679631 | Sterimol/B1: 2.57944 | Sterimol/B2: 3.01758 | Sterimol/B3: 5.00329 | |||
| Sterimol/B4: 6.49394 | Sterimol/L: 16.9352 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.156 | Positive charged surface: 377.727 | Negative charged surface: 209.429 | Volume: 305.375 | |||
| Hydrophobic surface: 352.9 | Hydrophilic surface: 234.256 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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