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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(OCC[NH3+])(=O)[O-] |
| InChI: | InChI=1/C12H18N6O7P/c13-1-2-23-26(21,22)24-3-6-8(19)9(20)12(25-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,1-3,13H2,(H,21,22)(H2,14,15,16)/q-1/t6-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-13.778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.285 g/mol | logS: -0.90545 | SlogP: -3.7653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0783271 | Sterimol/B1: 2.49139 | Sterimol/B2: 3.50152 | Sterimol/B3: 5.62027 | |||
| Sterimol/B4: 6.34337 | Sterimol/L: 16.9102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.572 | Positive charged surface: 418.88 | Negative charged surface: 179.692 | Volume: 307 | |||
| Hydrophobic surface: 241.215 | Hydrophilic surface: 357.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 1 | |||
| 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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