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| SMILES: | O=C1NC(=Nc2c1nc(cc2)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-])N |
| InChI: | InChI=1/C21H22N6O6/c1-27(10-12-4-7-14-17(23-12)19(31)26-21(22)25-14)13-5-2-11(3-6-13)18(30)24-15(20(32)33)8-9-16(28)29/h2-7,15H,8-10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.4627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.427 g/mol | logS: -3.62407 | SlogP: -1.9476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584965 | Sterimol/B1: 2.43791 | Sterimol/B2: 3.19799 | Sterimol/B3: 5.50485 | |||
| Sterimol/B4: 8.64244 | Sterimol/L: 19.99 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.113 | Positive charged surface: 416.574 | Negative charged surface: 302.539 | Volume: 398.375 | |||
| Hydrophobic surface: 314.338 | Hydrophilic surface: 404.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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