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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC=NC(=O)Cc2nc1 |
| InChI: | InChI=1/C11H13N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-7(17)12-3-13-10(5)15/h3-4,6,8-9,11,16,18H,1-2H2,(H,12,13,17)/q-1/t6-,8+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.6595 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -0.74772 | SlogP: -1.44883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0626776 | Sterimol/B1: 2.19014 | Sterimol/B2: 2.78544 | Sterimol/B3: 3.87761 | |||
| Sterimol/B4: 6.54683 | Sterimol/L: 13.2193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 449.711 | Positive charged surface: 303.788 | Negative charged surface: 145.923 | Volume: 230.625 | |||
| Hydrophobic surface: 240.514 | Hydrophilic surface: 209.197 | |||||
| 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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