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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2N |
| InChI: | InChI=1/C10H12N5O4/c11-8-4-1-14-15(9(4)13-3-12-8)10-7(18)6(17)5(2-16)19-10/h1,3,5-7,10,16-17H,2H2,(H2,11,12,13)/q-1/t5-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.1176 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.237 g/mol | logS: -0.89722 | SlogP: -1.4463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11995 | Sterimol/B1: 2.51796 | Sterimol/B2: 4.01529 | Sterimol/B3: 4.37497 | |||
| Sterimol/B4: 6.20836 | Sterimol/L: 13.6063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.661 | Positive charged surface: 312.36 | Negative charged surface: 125.484 | Volume: 219.75 | |||
| Hydrophobic surface: 181.576 | Hydrophilic surface: 262.085 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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