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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)=69.9667 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: 0.0730063 | Sterimol/B1: 2.77927 | Sterimol/B2: 2.88774 | Sterimol/B3: 6.35125 | |||
| Sterimol/B4: 6.55584 | Sterimol/L: 18.2474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.541 | Positive charged surface: 380.109 | Negative charged surface: 247.432 | Volume: 335.125 | |||
| Hydrophobic surface: 401.409 | Hydrophilic surface: 226.132 | |||||
| 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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