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| SMILES: | Clc1nc(N)c2c(n1)n(cc2C#N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H11ClN5O4/c13-12-16-9(15)6-4(1-14)2-18(10(6)17-12)11-8(21)7(20)5(3-19)22-11/h2,5,7-8,11,19-20H,3H2,(H2,15,16,17)/q-1/t5-,7+,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.3237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.704 g/mol | logS: -3.06392 | SlogP: -0.316216 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.115955 | Sterimol/B1: 3.88967 | Sterimol/B2: 3.93542 | Sterimol/B3: 4.70916 | |||
| Sterimol/B4: 6.98638 | Sterimol/L: 13.4451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.524 | Positive charged surface: 257.829 | Negative charged surface: 235.99 | Volume: 259.625 | |||
| Hydrophobic surface: 204.839 | Hydrophilic surface: 294.685 | |||||
| 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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