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| SMILES: | P(OCC1OC([n+]2c3NC(=O)NC(=O)c3[nH]c2)C(O)C1O)(O)(O)=O |
| InChI: | InChI=1/C10H13N4O9P/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/h2-3,5-6,9,15-16H,1H2,(H4,12,13,17,18,19,20,21)/p+1/t3-,5+,6+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-30.9666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.215 g/mol | logS: -0.22809 | SlogP: -3.6687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0945296 | Sterimol/B1: 2.47427 | Sterimol/B2: 2.99886 | Sterimol/B3: 4.80709 | |||
| Sterimol/B4: 5.75047 | Sterimol/L: 15.8914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.26 | Positive charged surface: 351.582 | Negative charged surface: 187.678 | Volume: 268.375 | |||
| Hydrophobic surface: 101.707 | Hydrophilic surface: 437.553 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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