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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.398 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: 0.0531045 | Sterimol/B1: 2.73864 | Sterimol/B2: 3.3364 | Sterimol/B3: 4.40901 | |||
| Sterimol/B4: 7.20653 | Sterimol/L: 17.84 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.989 | Positive charged surface: 383.311 | Negative charged surface: 198.678 | Volume: 294.375 | |||
| Hydrophobic surface: 265.93 | Hydrophilic surface: 316.059 | |||||
| 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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