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| SMILES: | O=C1N(Cc2nc3c(nc12)N=C(NC3=O)N)c1ccc(cc1)C(=O)NC(CCC(=O)[O-] )C(=O)[O-] |
| InChI: | InChI=1/C20H17N7O7/c21-20-25-15-14(17(31)26-20)22-11-7-27(18(32)13(11)24-15)9-3-1-8(2-4-9)16(30)23-10(19(33)34)5-6-12(28)29/h1-4,10H,5-7H2,(H,23,30)(H,28,29)(H,33,34)(H3,21,24,25,26,31)/p-2/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.3108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.382 g/mol | logS: -3.1212 | SlogP: -3.0286 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0372906 | Sterimol/B1: 2.48237 | Sterimol/B2: 4.93987 | Sterimol/B3: 5.25957 | |||
| Sterimol/B4: 6.85375 | Sterimol/L: 21.378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.562 | Positive charged surface: 362.352 | Negative charged surface: 332.209 | Volume: 380.625 | |||
| Hydrophobic surface: 212.963 | Hydrophilic surface: 481.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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