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| SMILES: | O\C(=N\c1nnn[n-]1)\c1ccc(cc1)/C(/O)=N\c1nnn[n-]1 |
| InChI: | InChI=1/C10H6N10O2/c21-7(11-9-13-17-18-14-9)5-1-2-6(4-3-5)8(22)12-10-15-19-20-16-10/h1-4H,(H2-2,11,12,13,14,15,16,17,18,19,20,21,22)/q-2 |
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Potential Energy Epot(MMFF94)=7.77798 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.226 g/mol | logS: -2.31436 | SlogP: -0.7564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 2.48662e-08 | Sterimol/B1: 2.097 | Sterimol/B2: 2.0984 | Sterimol/B3: 2.43893 | |||
| Sterimol/B4: 5.44345 | Sterimol/L: 17.9215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 480.755 | Positive charged surface: 152.209 | Negative charged surface: 328.545 | Volume: 232 | |||
| Hydrophobic surface: 136.946 | Hydrophilic surface: 343.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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