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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)/p-1/t8-,9+,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.1337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.271 g/mol | logS: -1.65693 | SlogP: -1.66223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.320254 | Sterimol/B1: 2.41383 | Sterimol/B2: 3.91474 | Sterimol/B3: 4.33216 | |||
| Sterimol/B4: 7.7109 | Sterimol/L: 11.0122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.079 | Positive charged surface: 263.893 | Negative charged surface: 209.186 | Volume: 250 | |||
| Hydrophobic surface: 217.434 | Hydrophilic surface: 255.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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