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| SMILES: | Clc1nc(NC)c2ncn(c2n1)C1OCC(O)C(O)C1[O-] |
| InChI: | InChI=1/C11H13ClN5O4/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(18)2-21-10/h3-4,6-7,10,18-19H,2H2,1H3,(H,13,15,16)/q-1/t4-,6-,7-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=46.1958 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.709 g/mol | logS: -2.44581 | SlogP: -0.3334 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0771613 | Sterimol/B1: 3.62471 | Sterimol/B2: 3.65415 | Sterimol/B3: 3.93005 | |||
| Sterimol/B4: 6.16718 | Sterimol/L: 14.8369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.455 | Positive charged surface: 325.489 | Negative charged surface: 177.966 | Volume: 253.25 | |||
| Hydrophobic surface: 319.369 | Hydrophilic surface: 184.086 | |||||
| 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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