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| SMILES: | Clc1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H13ClN5O5/c13-8-4(10(15)22)5-9(14)16-2-17-11(5)18(8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-20H,1H2,(H2,15,22)(H2,14,16,17)/q-1/t3-,6+,7+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=24.9904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.719 g/mol | logS: -2.67463 | SlogP: -1.089 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985014 | Sterimol/B1: 2.41255 | Sterimol/B2: 3.61289 | Sterimol/B3: 4.46653 | |||
| Sterimol/B4: 8.03949 | Sterimol/L: 13.2438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.49 | Positive charged surface: 296.024 | Negative charged surface: 192.836 | Volume: 267.375 | |||
| Hydrophobic surface: 194.658 | Hydrophilic surface: 299.832 | |||||
| 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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