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| SMILES: | s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOP(=O)([O-])[O-] |
| InChI: | InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 |
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Potential Energy Epot(MMFF94)=-11.8521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.324 g/mol | logS: -1.04874 | SlogP: -1.34309 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0919061 | Sterimol/B1: 2.71491 | Sterimol/B2: 3.17699 | Sterimol/B3: 5.03682 | |||
| Sterimol/B4: 5.29532 | Sterimol/L: 16.555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.114 | Positive charged surface: 315.987 | Negative charged surface: 221.127 | Volume: 288.375 | |||
| Hydrophobic surface: 299.577 | Hydrophilic surface: 237.537 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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