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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(Oc2ccc([N+](=O)[O-])cc2)(O)=O)C(O )C1[O-] |
| InChI: | InChI=1/C16H15N5O9PS/c22-12-10(5-28-31(26,27)30-9-3-1-8(2-4-9)21(24)25)29-16(13(12)23)20-7-19-11-14(20)17-6-18-15(11)32/h1-4,6-7,10,12-13,16,22H,5H2,(H,26,27)(H,17,18,32)/q-1/t10-,12-,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.0562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.362 g/mol | logS: -4.5646 | SlogP: 0.1993 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0278712 | Sterimol/B1: 3.05354 | Sterimol/B2: 3.99556 | Sterimol/B3: 4.55192 | |||
| Sterimol/B4: 5.95402 | Sterimol/L: 21.2031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.528 | Positive charged surface: 328.501 | Negative charged surface: 358.027 | Volume: 370.375 | |||
| Hydrophobic surface: 316.055 | Hydrophilic surface: 370.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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