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| SMILES: | O=C(NC(CCC(=O)N)C(=O)[O-])c1ncnc2[nH]cnc12 |
| 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)/p-1/t5-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.5308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.247 g/mol | logS: -2.38953 | SlogP: -2.5333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815077 | Sterimol/B1: 2.13085 | Sterimol/B2: 3.79446 | Sterimol/B3: 4.63409 | |||
| Sterimol/B4: 6.52605 | Sterimol/L: 13.6386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.778 | Positive charged surface: 326.008 | Negative charged surface: 165.77 | Volume: 243.625 | |||
| Hydrophobic surface: 154.921 | Hydrophilic surface: 336.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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