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| SMILES: | OC(C(NC(=O)NC1=NC=NC2=NC=NC12)C(O)=O)C |
| InChI: | InChI=1/C10H12N6O4/c1-4(17)5(9(18)19)15-10(20)16-8-6-7(12-2-11-6)13-3-14-8/h2-6,17H,1H3,(H,18,19)(H2,11,12,13,14,15,16,20)/t4-,5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.0483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.244 g/mol | logS: -1.7434 | SlogP: -1.631 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0998368 | Sterimol/B1: 2.57216 | Sterimol/B2: 2.77829 | Sterimol/B3: 4.43098 | |||
| Sterimol/B4: 5.75054 | Sterimol/L: 13.9505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.707 | Positive charged surface: 328.031 | Negative charged surface: 141.676 | Volume: 230.5 | |||
| Hydrophobic surface: 131.876 | Hydrophilic surface: 337.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
