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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1-c1ccc(cc1)C)N |
| InChI: | InChI=1/C17H18N5O5/c1-7-2-4-8(5-3-7)13-19-10-14(20-17(18)21-15(10)26)22(13)16-12(25)11(24)9(6-23)27-16/h2-5,9,11-12,16,23-24H,6H2,1H3,(H3,18,20,21,26)/q-1/t9-,11-,12-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.5007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -3.89676 | SlogP: -0.30668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0739182 | Sterimol/B1: 3.25057 | Sterimol/B2: 4.01303 | Sterimol/B3: 5.71858 | |||
| Sterimol/B4: 6.48927 | Sterimol/L: 15.4262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.879 | Positive charged surface: 343.079 | Negative charged surface: 218.801 | Volume: 321.125 | |||
| Hydrophobic surface: 313.53 | Hydrophilic surface: 248.349 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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