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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(COP(OP(OP(=O)([O-])[O-])(=O)[O-])(= O)[O-])C(O)C1[O-] |
| InChI: | InChI=1/C10H14ClN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/q-1/p-4/t3-,5+,6-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.4863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.587 g/mol | logS: -2.01905 | SlogP: -6.1805 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.087901 | Sterimol/B1: 2.97692 | Sterimol/B2: 4.59591 | Sterimol/B3: 6.23384 | |||
| Sterimol/B4: 6.28092 | Sterimol/L: 18.9222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.128 | Positive charged surface: 254.226 | Negative charged surface: 453.902 | Volume: 349.5 | |||
| Hydrophobic surface: 198.367 | Hydrophilic surface: 509.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 8 | Basic groups: 0 | |||
| 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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