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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc(nc3N)N)cc2)cc 1 |
| InChI: | InChI=1/C20H21N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-6,14,23H,7-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.2114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.416 g/mol | logS: -3.65952 | SlogP: -1.5539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0352071 | Sterimol/B1: 2.40393 | Sterimol/B2: 3.75998 | Sterimol/B3: 5.8308 | |||
| Sterimol/B4: 6.20773 | Sterimol/L: 21.3556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.255 | Positive charged surface: 423.271 | Negative charged surface: 303.984 | Volume: 382.75 | |||
| Hydrophobic surface: 285.694 | Hydrophilic surface: 441.561 | |||||
| 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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