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| SMILES: | OC(=O)C(NC(=O)c1ncnc2[nH]cnc12)CCC(=O)N |
| InChI: | InChI=1/C11H12N6O4/c12-6(18)2-1-5(11(20)21)17-10(19)8-7-9(15-3-13-7)16-4-14-8/h3-5H,1-2H2,(H2,12,18)(H,17,19)(H,20,21)(H,13,14,15,16)/t5-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.0109 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.255 g/mol | logS: -2.12908 | SlogP: -1.1986 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0961456 | Sterimol/B1: 2.31014 | Sterimol/B2: 2.88474 | Sterimol/B3: 5.41846 | |||
| Sterimol/B4: 7.42993 | Sterimol/L: 14.3123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.862 | Positive charged surface: 360.866 | Negative charged surface: 139.996 | Volume: 241.25 | |||
| Hydrophobic surface: 161.191 | Hydrophilic surface: 339.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
