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| SMILES: | P(OCC1OC([n+]2c3NC(=O)NC(=O)c3[nH]c2)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,(H4,12,13,17,18,19,20,21)/q-1/p-1/t3-,5+,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-24.3033 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.191 g/mol | logS: -0.44265 | SlogP: -4.4945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0646843 | Sterimol/B1: 2.84031 | Sterimol/B2: 3.29819 | Sterimol/B3: 3.78514 | |||
| Sterimol/B4: 6.46111 | Sterimol/L: 15.0124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.451 | Positive charged surface: 256.979 | Negative charged surface: 246.472 | Volume: 259 | |||
| Hydrophobic surface: 98.8868 | Hydrophilic surface: 404.5642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 3 | |||
| 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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