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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)NO |
| InChI: | InChI=1/C10H12N5O6/c16-1-3-5(17)6(18)9(21-3)15-2-11-4-7(15)12-10(14-20)13-8(4)19/h2-3,5-6,9,16-17,20H,1H2,(H2,12,13,14,19)/q-1/t3-,5+,6+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.3001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.235 g/mol | logS: -0.54057 | SlogP: -2.262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0760974 | Sterimol/B1: 2.53982 | Sterimol/B2: 3.45911 | Sterimol/B3: 3.86879 | |||
| Sterimol/B4: 6.71791 | Sterimol/L: 13.2098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.572 | Positive charged surface: 272.581 | Negative charged surface: 186.991 | Volume: 232.75 | |||
| Hydrophobic surface: 152.096 | Hydrophilic surface: 307.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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 | ||||
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