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| SMILES: | Brc1nc2c(n1C1OC(COP(=O)([O-])[O-])C(O)C1O)N=C(NC2=O)N |
| InChI: | InChI=1/C10H13BrN5O8P/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19)/p-2/t2-,4+,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=12.7829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.103 g/mol | logS: -2.28841 | SlogP: -4.175 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107579 | Sterimol/B1: 2.43918 | Sterimol/B2: 4.99502 | Sterimol/B3: 5.47642 | |||
| Sterimol/B4: 6.39741 | Sterimol/L: 14.7008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.855 | Positive charged surface: 219.981 | Negative charged surface: 318.874 | Volume: 290.875 | |||
| Hydrophobic surface: 167.539 | Hydrophilic surface: 371.316 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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: 0 | ||||
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