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| SMILES: | P(OCC1OC(n2c3NC=NC(=O)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H12N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15H,1H2,(H,11,12,17)(H2,18,19,20)/q-1/p-2/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.3137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.184 g/mol | logS: -0.61687 | SlogP: -3.5949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0585738 | Sterimol/B1: 2.69685 | Sterimol/B2: 3.38988 | Sterimol/B3: 3.86346 | |||
| Sterimol/B4: 5.37486 | Sterimol/L: 15.3564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.681 | Positive charged surface: 244.339 | Negative charged surface: 257.342 | Volume: 250.125 | |||
| Hydrophobic surface: 169.913 | Hydrophilic surface: 331.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| 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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