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| SMILES: | O=C1N(N=Nc2c1cccc2)C(C(CC)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C18H22N4O6/c1-3-10(2)15(16(25)19-13(18(27)28)8-9-14(23)24)22-17(26)11-6-4-5-7-12(11)20-21-22/h4-7,10,13,15H,3,8-9H2,1-2H3,(H,19,25)(H,23,24)(H,27,28)/p-2/t10-,13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.5923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.38 g/mol | logS: -3.76953 | SlogP: -0.6794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119415 | Sterimol/B1: 2.17624 | Sterimol/B2: 2.95019 | Sterimol/B3: 4.6818 | |||
| Sterimol/B4: 11.4169 | Sterimol/L: 15.8976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.199 | Positive charged surface: 316.941 | Negative charged surface: 313.257 | Volume: 349.375 | |||
| Hydrophobic surface: 371.706 | Hydrophilic surface: 258.493 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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