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| SMILES: | P(OCC1OC(n2cnc(C(=O)N)c2NC=O)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/q-1/p-2/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.4231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.199 g/mol | logS: -0.26451 | SlogP: -4.5217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0827837 | Sterimol/B1: 2.99667 | Sterimol/B2: 3.14636 | Sterimol/B3: 4.69483 | |||
| Sterimol/B4: 6.4023 | Sterimol/L: 15.2994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.563 | Positive charged surface: 262.347 | Negative charged surface: 262.216 | Volume: 269.25 | |||
| Hydrophobic surface: 143.019 | Hydrophilic surface: 381.544 | |||||
| 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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