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| SMILES: | P(OCC1OC(n2cnc(C(=O)N)c2N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.8182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.197 g/mol | logS: 0.1845 | SlogP: -4.946 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0544548 | Sterimol/B1: 2.35961 | Sterimol/B2: 3.0394 | Sterimol/B3: 4.15025 | |||
| Sterimol/B4: 5.74677 | Sterimol/L: 16.1261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.787 | Positive charged surface: 266.768 | Negative charged surface: 223.019 | Volume: 253.875 | |||
| Hydrophobic surface: 129.886 | Hydrophilic surface: 359.901 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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