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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCC2=NC=3C(=Nc4n(nnn4)C=3 N)C=C2)cc1 |
| InChI: | InChI=1/C20H19N9O5/c21-17-16-13(25-20-26-27-28-29(17)20)6-5-12(23-16)9-22-11-3-1-10(2-4-11)18(32)24-14(19(33)34)7-8-15(30)31/h1-6,14,22H,7-9,21H2,(H,24,32)(H,30,31)(H,33,34)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.414 g/mol | logS: -4.23391 | SlogP: -2.6547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0401217 | Sterimol/B1: 2.65295 | Sterimol/B2: 4.51572 | Sterimol/B3: 5.72509 | |||
| Sterimol/B4: 6.88179 | Sterimol/L: 21.1223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.427 | Positive charged surface: 343.024 | Negative charged surface: 333.665 | Volume: 393.625 | |||
| Hydrophobic surface: 337.219 | Hydrophilic surface: 373.208 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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