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| SMILES: | Clc1cc(N(Cc2nc3c(nc(nc3N)N)nc2)C)c(Cl)cc1C(=O)NC(CCC(=O)[O-] )C(=O)[O-] |
| InChI: | InChI=1/C20H20Cl2N8O5/c1-30(7-8-6-25-17-15(26-8)16(23)28-20(24)29-17)13-5-10(21)9(4-11(13)22)18(33)27-12(19(34)35)2-3-14(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)=103.579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 521.321 g/mol | logS: -5.23797 | SlogP: -0.8278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0408047 | Sterimol/B1: 2.1611 | Sterimol/B2: 3.40745 | Sterimol/B3: 6.1683 | |||
| Sterimol/B4: 7.82601 | Sterimol/L: 20.7464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.766 | Positive charged surface: 403.325 | Negative charged surface: 356.442 | Volume: 425.125 | |||
| Hydrophobic surface: 320.853 | Hydrophilic surface: 438.913 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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