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| SMILES: | Clc1ccccc1CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C17H17ClN5O4/c18-10-4-2-1-3-9(10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H,19,20,21)/q-1/t11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.0888 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.807 g/mol | logS: -3.61197 | SlogP: 1.5034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538786 | Sterimol/B1: 2.59876 | Sterimol/B2: 3.30614 | Sterimol/B3: 5.62886 | |||
| Sterimol/B4: 6.9322 | Sterimol/L: 17.4432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.332 | Positive charged surface: 370.931 | Negative charged surface: 251.401 | Volume: 335.25 | |||
| Hydrophobic surface: 401.493 | Hydrophilic surface: 220.839 | |||||
| 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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