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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)C(OC1O)O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N3O9P/c10-5-1-2-12(9(15)11-5)6-8(14)21-7(13)4(20-6)3-19-22(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=7.39132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.181 g/mol | logS: 0.09287 | SlogP: -4.5537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113345 | Sterimol/B1: 2.57039 | Sterimol/B2: 4.01427 | Sterimol/B3: 5.15792 | |||
| Sterimol/B4: 6.37391 | Sterimol/L: 14.8325 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.206 | Positive charged surface: 261.962 | Negative charged surface: 245.245 | Volume: 247.875 | |||
| Hydrophobic surface: 129.5 | Hydrophilic surface: 377.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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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