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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)-c1nc[nH]n1 |
| InChI: | InChI=1/C13H14N7O4/c14-10-7-5(11-16-4-18-19-11)1-20(12(7)17-3-15-10)13-9(23)8(22)6(2-21)24-13/h1,3-4,6,8-9,13,21-22H,2H2,(H2,14,15,17)(H,16,18,19)/q-1/t6-,8+,9+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.3611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.3 g/mol | logS: -2.66112 | SlogP: -1.0562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0937273 | Sterimol/B1: 4.34965 | Sterimol/B2: 4.60207 | Sterimol/B3: 4.9742 | |||
| Sterimol/B4: 6.88937 | Sterimol/L: 14.2432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.943 | Positive charged surface: 366.645 | Negative charged surface: 149.871 | Volume: 274.25 | |||
| Hydrophobic surface: 216.803 | Hydrophilic surface: 311.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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