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| SMILES: | ClCCN(CCCl)c1ccc(cc1)\C=N/Nc1ncnc2n(ncc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C21H24Cl2N7O4/c22-5-7-29(8-6-23)14-3-1-13(2-4-14)9-26-28-19-15-10-27-30(20(15)25-12-24-19)21-18(33)17(32)16(11-31)34-21/h1-4,9-10,12,16-18,21,31-32H,5-8,11H2,(H,24,25,28)/q-1/b26-9-/t16-,17+,18+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=135.027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.374 g/mol | logS: -4.25634 | SlogP: 1.7015 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0927286 | Sterimol/B1: 4.75843 | Sterimol/B2: 4.89474 | Sterimol/B3: 6.13089 | |||
| Sterimol/B4: 6.90111 | Sterimol/L: 17.9316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.312 | Positive charged surface: 464.04 | Negative charged surface: 318.139 | Volume: 440.5 | |||
| Hydrophobic surface: 405.38 | Hydrophilic surface: 381.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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