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| SMILES: | O1C(CO)C([NH2+]Cc2ccccc2)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C17H19N6O3/c18-15-13-16(21-8-20-15)23(9-22-13)17-14(25)12(11(7-24)26-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14,17,19,24H,6-7H2,(H2,18,20,21)/q-1/p+1/t11-,12-,14+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.1586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.386 g/mol | logS: -2.74719 | SlogP: -0.4086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793366 | Sterimol/B1: 3.17851 | Sterimol/B2: 3.51753 | Sterimol/B3: 4.90113 | |||
| Sterimol/B4: 8.62756 | Sterimol/L: 16.4426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.956 | Positive charged surface: 400.166 | Negative charged surface: 197.79 | Volume: 326.5 | |||
| Hydrophobic surface: 345.359 | Hydrophilic surface: 252.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| 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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