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| SMILES: | P(OCC1OC(N2C=C(C#CC)C(=NC2=O)N)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/p-2/t8-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=14.8462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.232 g/mol | logS: -1.66598 | SlogP: -3.06259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100849 | Sterimol/B1: 2.86653 | Sterimol/B2: 2.96675 | Sterimol/B3: 5.33554 | |||
| Sterimol/B4: 6.3666 | Sterimol/L: 17.0234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.051 | Positive charged surface: 288.678 | Negative charged surface: 279.373 | Volume: 276.625 | |||
| Hydrophobic surface: 231.512 | Hydrophilic surface: 336.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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