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| SMILES: | O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C/NC(Cc1nc[nH]c1)C(O)=O |
| InChI: | InChI=1/C17H15N5O5/c23-14-12(8-19-13(16(25)26)6-10-7-18-9-20-10)15(24)22(17(27)21-14)11-4-2-1-3-5-11/h1-5,7-9,13,19H,6H2,(H,18,20)(H,25,26)(H,21,23,27)/b12-8+/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.337 g/mol | logS: -2.87711 | SlogP: 0.16187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101543 | Sterimol/B1: 3.28205 | Sterimol/B2: 4.94383 | Sterimol/B3: 5.33469 | |||
| Sterimol/B4: 5.68313 | Sterimol/L: 15.8551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.488 | Positive charged surface: 374.707 | Negative charged surface: 224.781 | Volume: 317.875 | |||
| Hydrophobic surface: 326.271 | Hydrophilic surface: 273.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | 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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