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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2[O-])CO1)(OCC=C)=O |
| InChI: | InChI=1/C13H15N5O6P/c1-2-3-21-25(20)22-4-7-10(24-25)9(19)13(23-7)18-6-17-8-11(14)15-5-16-12(8)18/h2,5-7,9-10,13H,1,3-4H2,(H2,14,15,16)/q-1/t7-,9+,10-,13-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=37.3751 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.266 g/mol | logS: -2.35975 | SlogP: -0.1436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0628591 | Sterimol/B1: 2.53831 | Sterimol/B2: 3.6299 | Sterimol/B3: 5.02159 | |||
| Sterimol/B4: 7.50473 | Sterimol/L: 15.2031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.278 | Positive charged surface: 354.65 | Negative charged surface: 213.628 | Volume: 296.25 | |||
| Hydrophobic surface: 241.485 | Hydrophilic surface: 326.793 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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