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| SMILES: | Clc1nc2c(n1C1OC(C#C)(CO)C([O-])C1O)N=C(NC2=O)N |
| InChI: | InChI=1/C12H11ClN5O5/c1-2-12(3-19)6(21)5(20)9(23-12)18-7-4(15-10(18)13)8(22)17-11(14)16-7/h1,5-6,9,19-20H,3H2,(H3,14,16,17,22)/q-1/t5-,6+,9-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.9226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.703 g/mol | logS: -2.99186 | SlogP: -1.62529 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173434 | Sterimol/B1: 2.48913 | Sterimol/B2: 3.22924 | Sterimol/B3: 6.65335 | |||
| Sterimol/B4: 6.85261 | Sterimol/L: 12.8373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.664 | Positive charged surface: 250.449 | Negative charged surface: 255.215 | Volume: 267.75 | |||
| Hydrophobic surface: 224.572 | Hydrophilic surface: 281.092 | |||||
| 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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