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| SMILES: | Clc1[nH]cnc-2[n+](cnc1-2)C1OC(COP(=O)([O-])[O-])C(O)C1[O-] |
| InChI: | InChI=1/C10H11ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16H,1H2,(H2,18,19,20)/q-1/p-1/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.451 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.638 g/mol | logS: -1.95384 | SlogP: -3.2216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973835 | Sterimol/B1: 2.9242 | Sterimol/B2: 3.85885 | Sterimol/B3: 4.92258 | |||
| Sterimol/B4: 5.33604 | Sterimol/L: 15.141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.847 | Positive charged surface: 250.415 | Negative charged surface: 268.433 | Volume: 264.25 | |||
| Hydrophobic surface: 261.907 | Hydrophilic surface: 256.94 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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