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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2-c3n(ccn3)C=Nc12)C(=O)N |
| InChI: | InChI=1/C14H14N5O5/c15-11(23)6-3-19(14-10(22)9(21)7(4-20)24-14)13-8(6)12-16-1-2-18(12)5-17-13/h1-3,5,7,9-10,14,20-21H,4H2,(H2,15,23)/q-1/t7-,9+,10+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.7186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.296 g/mol | logS: -1.66221 | SlogP: -0.8828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0977824 | Sterimol/B1: 4.05451 | Sterimol/B2: 4.40571 | Sterimol/B3: 4.88594 | |||
| Sterimol/B4: 6.84291 | Sterimol/L: 15.0874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.529 | Positive charged surface: 335.686 | Negative charged surface: 183.843 | Volume: 276.375 | |||
| Hydrophobic surface: 230.677 | Hydrophilic surface: 288.852 | |||||
| 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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