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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2cc3c(nc(nc3N)N)nc2)cc 1 |
| InChI: | InChI=1/C20H21N7O5/c21-16-13-7-10(9-24-17(13)27-20(22)26-16)8-23-12-3-1-11(2-4-12)18(30)25-14(19(31)32)5-6-15(28)29/h1-4,7,9,14,23H,5-6,8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.2021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.416 g/mol | logS: -4.77486 | SlogP: -1.5539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0375218 | Sterimol/B1: 2.4919 | Sterimol/B2: 4.96189 | Sterimol/B3: 5.32872 | |||
| Sterimol/B4: 6.40683 | Sterimol/L: 21.4998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.457 | Positive charged surface: 409.82 | Negative charged surface: 296.444 | Volume: 382 | |||
| Hydrophobic surface: 279.138 | Hydrophilic surface: 432.319 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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