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| SMILES: | ICC1OC(n2c3N=C(NC(=O)c3nc2N)N)C([O-])C1O |
| InChI: | InChI=1/C10H12IN6O4/c11-1-2-4(18)5(19)8(21-2)17-6-3(14-10(17)13)7(20)16-9(12)15-6/h2,4-5,8,18H,1H2,(H2,13,14)(H3,12,15,16,20)/q-1/t2-,4-,5-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=15.8247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.148 g/mol | logS: -3.07061 | SlogP: -1.2572 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0644894 | Sterimol/B1: 2.99983 | Sterimol/B2: 4.00943 | Sterimol/B3: 4.44775 | |||
| Sterimol/B4: 5.24382 | Sterimol/L: 14.2257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.636 | Positive charged surface: 263.266 | Negative charged surface: 231.37 | Volume: 260.125 | |||
| Hydrophobic surface: 195.896 | Hydrophilic surface: 298.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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