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| SMILES: | O\C(=N\c1[nH]nnn1)\c1ccc(cc1)/C(/O)=N\c1[nH]nnn1 |
| InChI: | InChI=1/C10H8N10O2/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,(H2,11,13,14,17,18,21)(H2,12,15,16,19,20,22) |
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Potential Energy Epot(MMFF94)=65.8195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.242 g/mol | logS: -2.26558 | SlogP: -0.0146 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0249263 | Sterimol/B1: 2.42047 | Sterimol/B2: 3.10156 | Sterimol/B3: 3.11838 | |||
| Sterimol/B4: 4.84202 | Sterimol/L: 17.9664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.197 | Positive charged surface: 210.733 | Negative charged surface: 224.601 | Volume: 239 | |||
| Hydrophobic surface: 201.727 | Hydrophilic surface: 300.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 12 | Acid groups: 0 | 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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Ions/Tautomers related molecules
