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| SMILES: | Clc1cc(cc(Cl)c1NCc1nc2c(nc(nc2N)N)nc1)C(=O)NC(CCC(=O)[O-])C( =O)[O-] |
| InChI: | InChI=1/C19H18Cl2N8O5/c20-9-3-7(17(32)27-11(18(33)34)1-2-12(30)31)4-10(21)13(9)24-5-8-6-25-16-14(26-8)15(22)28-19(23)29-16/h3-4,6,11,24H,1-2,5H2,(H,27,32)(H,30,31)(H,33,34)(H4,22,23,25,28,29)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.3108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.294 g/mol | logS: -5.10702 | SlogP: -0.8521 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0593322 | Sterimol/B1: 3.45678 | Sterimol/B2: 4.44433 | Sterimol/B3: 5.61639 | |||
| Sterimol/B4: 6.71724 | Sterimol/L: 20.3502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.199 | Positive charged surface: 382.579 | Negative charged surface: 366.62 | Volume: 405.25 | |||
| Hydrophobic surface: 295.875 | Hydrophilic surface: 453.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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