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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(OC(=O)C(N)CO)(O)=O |
| InChI: | InChI=1/C13H18N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,24,25)(H2,15,16,17)/q-1/t5-,6+,8-,9+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=15.8316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.294 g/mol | logS: -0.92131 | SlogP: -3.529 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0551901 | Sterimol/B1: 2.47731 | Sterimol/B2: 3.9875 | Sterimol/B3: 6.06611 | |||
| Sterimol/B4: 6.8161 | Sterimol/L: 18.6862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.522 | Positive charged surface: 416.651 | Negative charged surface: 240.871 | Volume: 337.5 | |||
| Hydrophobic surface: 200.077 | Hydrophilic surface: 457.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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