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| SMILES: | O=C1NC2NC(=O)NC2N1C(Cc1ccccc1)C(O)=O |
| InChI: | InChI=1/C13H14N4O4/c18-11(19)8(6-7-4-2-1-3-5-7)17-10-9(15-13(17)21)14-12(20)16-10/h1-5,8-10H,6H2,(H,15,21)(H,18,19)(H2,14,16,20)/t8-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=9.50524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.279 g/mol | logS: -1.39648 | SlogP: -0.32753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22281 | Sterimol/B1: 3.40593 | Sterimol/B2: 3.81398 | Sterimol/B3: 3.82762 | |||
| Sterimol/B4: 6.08728 | Sterimol/L: 11.5318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.897 | Positive charged surface: 283.395 | Negative charged surface: 160.502 | Volume: 249 | |||
| Hydrophobic surface: 221.471 | Hydrophilic surface: 222.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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
