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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])c1ccc(NCc2cnc(nc2N)N)cc1 |
| InChI: | InChI=1/C16H18N6O5/c17-13-9(7-20-16(18)22-13)6-19-10-3-1-8(2-4-10)14(25)21-11(15(26)27)5-12(23)24/h1-4,7,11,19H,5-6H2,(H,21,25)(H,23,24)(H,26,27)(H4,17,18,20,22)/p-2/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.5612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.341 g/mol | logS: -2.74749 | SlogP: -2.4922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484019 | Sterimol/B1: 2.16882 | Sterimol/B2: 2.40732 | Sterimol/B3: 5.15216 | |||
| Sterimol/B4: 6.32455 | Sterimol/L: 19.3287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.371 | Positive charged surface: 356.359 | Negative charged surface: 259.012 | Volume: 323.125 | |||
| Hydrophobic surface: 235.719 | Hydrophilic surface: 379.652 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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