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| SMILES: | O=C1NC(=Nc2ncc(nc12)CCc1ccc(cc1)C(=O)[O-])N |
| InChI: | InChI=1/C15H13N5O3/c16-15-19-12-11(13(21)20-15)18-10(7-17-12)6-3-8-1-4-9(5-2-8)14(22)23/h1-2,4-5,7H,3,6H2,(H,22,23)(H3,16,17,19,20,21)/p-1 |
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Potential Energy Epot(MMFF94)=39.8455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.293 g/mol | logS: -2.33373 | SlogP: -0.68516 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0151596 | Sterimol/B1: 2.25112 | Sterimol/B2: 2.88679 | Sterimol/B3: 3.32205 | |||
| Sterimol/B4: 5.56788 | Sterimol/L: 18.4998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.289 | Positive charged surface: 309.95 | Negative charged surface: 229.339 | Volume: 270 | |||
| Hydrophobic surface: 232.496 | Hydrophilic surface: 306.793 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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