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| SMILES: | P(OCC1OC(n2nnc3c2N=C(NC3=O)N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H12N6O8P/c10-9-11-6-3(7(18)12-9)13-14-15(6)8-5(17)4(16)2(23-8)1-22-24(19,20)21/h2,4-5,8,16H,1H2,(H2,19,20,21)(H3,10,11,12,18)/q-1/p-2/t2-,4-,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=41.1932 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.187 g/mol | logS: -0.01988 | SlogP: -5.1043 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905919 | Sterimol/B1: 3.8313 | Sterimol/B2: 4.4574 | Sterimol/B3: 4.50543 | |||
| Sterimol/B4: 4.51093 | Sterimol/L: 15.455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.887 | Positive charged surface: 229.065 | Negative charged surface: 291.822 | Volume: 253.75 | |||
| Hydrophobic surface: 103.182 | Hydrophilic surface: 417.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 4 | 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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