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| SMILES: | P(OCC(O)C(O)C1=NC2=C(NC(=NC2=O)N)NC1)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.9245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.197 g/mol | logS: -0.69902 | SlogP: -5.8589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0563641 | Sterimol/B1: 2.15207 | Sterimol/B2: 3.7962 | Sterimol/B3: 3.80641 | |||
| Sterimol/B4: 6.61336 | Sterimol/L: 16.5689 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.138 | Positive charged surface: 286.104 | Negative charged surface: 227.034 | Volume: 248.25 | |||
| Hydrophobic surface: 98.8788 | Hydrophilic surface: 414.2592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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