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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])c1ccc(NCc2cc3c(nc(nc3N)N)cc2)cc1 |
| InChI: | InChI=1/C20H20N6O5/c21-17-13-7-10(1-6-14(13)25-20(22)26-17)9-23-12-4-2-11(3-5-12)18(29)24-15(19(30)31)8-16(27)28/h1-7,15,23H,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.401 g/mol | logS: -4.59417 | SlogP: -1.339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0348732 | Sterimol/B1: 2.4572 | Sterimol/B2: 4.25067 | Sterimol/B3: 4.77322 | |||
| Sterimol/B4: 5.4107 | Sterimol/L: 21.5828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.282 | Positive charged surface: 381.798 | Negative charged surface: 303.018 | Volume: 372.125 | |||
| Hydrophobic surface: 286.751 | Hydrophilic surface: 403.531 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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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