 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(=O)NO)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C10H11N6O5/c11-7-3-8(13-1-12-7)16(2-14-3)10-5(18)4(17)6(21-10)9(19)15-20/h1-2,4-6,10,17,20H,(H,15,19)(H2,11,12,13)/q-1/t4-,5+,6+,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=55.4134 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.235 g/mol | logS: -1.31869 | SlogP: -1.9332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114978 | Sterimol/B1: 2.5577 | Sterimol/B2: 3.55167 | Sterimol/B3: 5.00229 | |||
| Sterimol/B4: 6.11377 | Sterimol/L: 14.6723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.152 | Positive charged surface: 288.263 | Negative charged surface: 177.889 | Volume: 230.25 | |||
| Hydrophobic surface: 126.691 | Hydrophilic surface: 339.461 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
