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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1nc[nH]c1)C(=O)NN |
| InChI: | InChI=1/C16H20N6O4/c17-22-15(24)13(6-12-7-18-10-20-12)21-14(23)8-19-16(25)26-9-11-4-2-1-3-5-11/h1-5,7,10,13H,6,8-9,17H2,(H,18,20)(H,19,25)(H,21,23)(H,22,24)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.1468 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.374 g/mol | logS: -2.6254 | SlogP: -0.38033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510809 | Sterimol/B1: 2.54661 | Sterimol/B2: 5.07457 | Sterimol/B3: 5.75949 | |||
| Sterimol/B4: 6.34906 | Sterimol/L: 17.6921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.76 | Positive charged surface: 439.714 | Negative charged surface: 222.047 | Volume: 329.25 | |||
| Hydrophobic surface: 371.478 | Hydrophilic surface: 290.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
