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| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(CCCNC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C19H25N5O5/c1-11(2)15(24-10-22-13-7-4-3-6-12(13)17(24)26)16(25)23-14(18(27)28)8-5-9-21-19(20)29/h3-4,6-7,10-11,14-15H,5,8-9H2,1-2H3,(H,23,25)(H,27,28)(H3,20,21,29)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.1256 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.431 g/mol | logS: -3.66467 | SlogP: -0.49 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123036 | Sterimol/B1: 2.45837 | Sterimol/B2: 3.04087 | Sterimol/B3: 5.7922 | |||
| Sterimol/B4: 10.8956 | Sterimol/L: 15.1198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.816 | Positive charged surface: 407.279 | Negative charged surface: 263.537 | Volume: 375.625 | |||
| Hydrophobic surface: 359.354 | Hydrophilic surface: 311.462 | |||||
| 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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