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| SMILES: | O=C1NC(=O)NN=C1NCC(=O)N\N=C\c1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C13H12N6O5/c20-9(6-14-10-11(21)16-13(24)19-18-10)17-15-5-7-1-3-8(4-2-7)12(22)23/h1-5H,6H2,(H,14,18)(H,17,20)(H,22,23)(H2,16,19,21,24)/p-1/b15-5+ |
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Potential Energy Epot(MMFF94)=71.8268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.268 g/mol | logS: -2.9293 | SlogP: -2.7573 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00165247 | Sterimol/B1: 2.34867 | Sterimol/B2: 2.4066 | Sterimol/B3: 2.53676 | |||
| Sterimol/B4: 5.63542 | Sterimol/L: 20.9639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.932 | Positive charged surface: 300.308 | Negative charged surface: 266.624 | Volume: 272.375 | |||
| Hydrophobic surface: 184.233 | Hydrophilic surface: 382.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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