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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)C)C1[O-] |
| InChI: | InChI=1/C12H14ClN6O4/c1-4(21)16-6-5(2-20)23-11(8(6)22)19-3-15-7-9(14)17-12(13)18-10(7)19/h3,5-6,8,11,20H,2H2,1H3,(H,16,21)(H2,14,17,18)/q-1/t5-,6+,8-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.1661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.735 g/mol | logS: -2.7527 | SlogP: -0.6491 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.066817 | Sterimol/B1: 2.9452 | Sterimol/B2: 3.82123 | Sterimol/B3: 4.9387 | |||
| Sterimol/B4: 7.04076 | Sterimol/L: 15.2916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.086 | Positive charged surface: 307.768 | Negative charged surface: 230.318 | Volume: 278.625 | |||
| Hydrophobic surface: 290.361 | Hydrophilic surface: 247.725 | |||||
| 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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