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| SMILES: | OC1(C=CC(n2c3ncnc(N)c3nc2)C1[O-])CO |
| InChI: | InChI=1/C11H12N5O3/c12-9-7-10(14-4-13-9)16(5-15-7)6-1-2-11(19,3-17)8(6)18/h1-2,4-6,8,17,19H,3H2,(H2,12,13,14)/q-1/t6-,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.1907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 262.249 g/mol | logS: -1.51665 | SlogP: -0.8626 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0801958 | Sterimol/B1: 2.47972 | Sterimol/B2: 3.02579 | Sterimol/B3: 4.41854 | |||
| Sterimol/B4: 5.59128 | Sterimol/L: 14.3665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 447.12 | Positive charged surface: 313.054 | Negative charged surface: 134.066 | Volume: 226 | |||
| Hydrophobic surface: 165.903 | Hydrophilic surface: 281.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | 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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