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| SMILES: | P(OCC1OC(n2c3NC(=O)NC(=O)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H12N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15H,1H2,(H2,19,20,21)(H2,12,13,17,18)/q-1/p-2/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.6797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.183 g/mol | logS: -0.46704 | SlogP: -3.9136 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573875 | Sterimol/B1: 2.227 | Sterimol/B2: 3.46705 | Sterimol/B3: 3.62513 | |||
| Sterimol/B4: 6.59488 | Sterimol/L: 15.5034 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.672 | Positive charged surface: 233.116 | Negative charged surface: 282.556 | Volume: 257.375 | |||
| Hydrophobic surface: 146.404 | Hydrophilic surface: 369.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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