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| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(=O)NC(CCCNC(=O)N)C(=O)[O-])C |
| InChI: | InChI=1/C17H21N5O5/c1-10(22-9-20-12-6-3-2-5-11(12)15(22)24)14(23)21-13(16(25)26)7-4-8-19-17(18)27/h2-3,5-6,9-10,13H,4,7-8H2,1H3,(H,21,23)(H,25,26)(H3,18,19,27)/p-1/t10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.8869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.377 g/mol | logS: -3.26113 | SlogP: -1.1261 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0579321 | Sterimol/B1: 2.28158 | Sterimol/B2: 3.98364 | Sterimol/B3: 6.03373 | |||
| Sterimol/B4: 7.52643 | Sterimol/L: 18.3004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.814 | Positive charged surface: 385.478 | Negative charged surface: 261.335 | Volume: 339.625 | |||
| Hydrophobic surface: 327.902 | Hydrophilic surface: 318.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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