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| SMILES: | O1C(CO)C(O)C([O-])C1n1nc(nc1)C(NCC(=O)[O-])=N |
| InChI: | InChI=1/C10H14N5O6/c11-8(12-1-5(17)18)9-13-3-15(14-9)10-7(20)6(19)4(2-16)21-10/h3-4,6-7,10,16,19H,1-2H2,(H2,11,12)(H,17,18)/q-1/p-1/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.8935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.243 g/mol | logS: 0.0515 | SlogP: -3.91183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547003 | Sterimol/B1: 3.0148 | Sterimol/B2: 3.32616 | Sterimol/B3: 4.03678 | |||
| Sterimol/B4: 5.27443 | Sterimol/L: 15.8951 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.473 | Positive charged surface: 307.665 | Negative charged surface: 196.809 | Volume: 241.875 | |||
| Hydrophobic surface: 204.503 | Hydrophilic surface: 299.97 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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: 0 | ||||
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