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| SMILES: | Fc1cc(cc(F)c1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(=O)[O-])C (=O)[O-] |
| InChI: | InChI=1/C20H20F2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.411 g/mol | logS: -4.35935 | SlogP: -1.8564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0537242 | Sterimol/B1: 2.19838 | Sterimol/B2: 3.21998 | Sterimol/B3: 5.20171 | |||
| Sterimol/B4: 8.43475 | Sterimol/L: 21.3595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.068 | Positive charged surface: 438.391 | Negative charged surface: 298.677 | Volume: 401.125 | |||
| Hydrophobic surface: 299.991 | Hydrophilic surface: 437.077 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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