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| SMILES: | O1C(C(=O)NCC)C(O)C([O-])C1n1c2ncnc(NCc3ccccc3)c2nc1 |
| InChI: | InChI=1/C19H21N6O4/c1-2-20-18(28)15-13(26)14(27)19(29-15)25-10-24-12-16(22-9-23-17(12)25)21-8-11-6-4-3-5-7-11/h3-7,9-10,13-15,19,26H,2,8H2,1H3,(H,20,28)(H,21,22,23)/q-1/t13-,14-,15-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.0784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.415 g/mol | logS: -3.58 | SlogP: 0.9938 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0522141 | Sterimol/B1: 2.50503 | Sterimol/B2: 2.66834 | Sterimol/B3: 5.14041 | |||
| Sterimol/B4: 8.67143 | Sterimol/L: 19.0314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.778 | Positive charged surface: 450.58 | Negative charged surface: 228.199 | Volume: 362.875 | |||
| Hydrophobic surface: 439.179 | Hydrophilic surface: 239.599 | |||||
| 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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