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| SMILES: | O1C(CNC(=O)CNC(OCc2ccccc2)=O)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C20H21N6O7/c27-13(7-22-20(31)32-8-11-4-2-1-3-5-11)21-6-12-15(28)16(29)19(33-12)26-10-25-14-17(26)23-9-24-18(14)30/h1-5,9-10,12,15-16,19,28H,6-8H2,(H,21,27)(H,22,31)(H,23,24,30)/q-1/t12-,15+,16+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.4591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.423 g/mol | logS: -3.07865 | SlogP: -0.2518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332993 | Sterimol/B1: 3.82284 | Sterimol/B2: 3.84235 | Sterimol/B3: 5.09531 | |||
| Sterimol/B4: 5.62707 | Sterimol/L: 23.4199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.653 | Positive charged surface: 475.649 | Negative charged surface: 275.005 | Volume: 395 | |||
| Hydrophobic surface: 419.946 | Hydrophilic surface: 330.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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