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| SMILES: | O1C(CO)C([NH2+]C)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H15N6O3/c1-13-6-5(2-18)20-11(8(6)19)17-4-16-7-9(12)14-3-15-10(7)17/h3-6,8,11,13,18H,2H2,1H3,(H2,12,14,15)/q-1/p+1/t5-,6-,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.288 g/mol | logS: -0.97929 | SlogP: -2.2454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533384 | Sterimol/B1: 2.55059 | Sterimol/B2: 3.14186 | Sterimol/B3: 4.44343 | |||
| Sterimol/B4: 6.59861 | Sterimol/L: 14.3434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.92 | Positive charged surface: 364.506 | Negative charged surface: 112.414 | Volume: 248.25 | |||
| Hydrophobic surface: 191.73 | Hydrophilic surface: 285.19 | |||||
| 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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