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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3NN)N)nc2) C)cc1 |
| InChI: | InChI=1/C20H23N9O5/c1-29(9-11-8-23-16-15(24-11)17(28-22)27-20(21)26-16)12-4-2-10(3-5-12)18(32)25-13(19(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9,22H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H3,21,23,26,27,28)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.165 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.446 g/mol | logS: -3.74932 | SlogP: -2.4312 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584966 | Sterimol/B1: 2.46899 | Sterimol/B2: 3.03708 | Sterimol/B3: 5.8175 | |||
| Sterimol/B4: 8.97681 | Sterimol/L: 20.2154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.978 | Positive charged surface: 450.203 | Negative charged surface: 286.774 | Volume: 406.625 | |||
| Hydrophobic surface: 275.297 | Hydrophilic surface: 461.681 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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