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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1NN |
| InChI: | InChI=1/C10H13N6O5/c11-15-10-14-4-7(12-2-13-8(4)20)16(10)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,17-18H,1,11H2,(H,14,15)(H,12,13,20)/q-1/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.9941 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.251 g/mol | logS: -0.9888 | SlogP: -2.2829 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0595925 | Sterimol/B1: 2.56437 | Sterimol/B2: 2.96739 | Sterimol/B3: 3.07082 | |||
| Sterimol/B4: 8.61823 | Sterimol/L: 12.8234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 465.558 | Positive charged surface: 311.28 | Negative charged surface: 154.278 | Volume: 236.125 | |||
| Hydrophobic surface: 156.898 | Hydrophilic surface: 308.66 | |||||
| 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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