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| SMILES: | OC(=O)C(NC(=O)C(N)C(CC)C)Cc1nc[nH]c1 |
| InChI: | InChI=1/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.4211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 268.317 g/mol | logS: -1.28279 | SlogP: -0.10503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150958 | Sterimol/B1: 3.09029 | Sterimol/B2: 4.43132 | Sterimol/B3: 4.78997 | |||
| Sterimol/B4: 6.04581 | Sterimol/L: 13.5251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.015 | Positive charged surface: 357.023 | Negative charged surface: 141.991 | Volume: 259 | |||
| Hydrophobic surface: 248.529 | Hydrophilic surface: 250.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
