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| SMILES: | P(OCC1[NH2+]C(C(O)C1O)c1c2NC=NC(=O)c2[nH]c1)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/p-1/t5-,7+,9+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-45.1857 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.228 g/mol | logS: 0.12818 | SlogP: -4.8122 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157266 | Sterimol/B1: 2.90812 | Sterimol/B2: 3.89194 | Sterimol/B3: 4.77773 | |||
| Sterimol/B4: 5.62055 | Sterimol/L: 13.0258 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.592 | Positive charged surface: 286.444 | Negative charged surface: 203.148 | Volume: 261.125 | |||
| Hydrophobic surface: 134.025 | Hydrophilic surface: 355.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| 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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