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| SMILES: | O=C1NC(=Nc2ncc(nc12)CN(N=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(= O)[O-])N |
| InChI: | InChI=1/C19H18N8O7/c20-19-24-15-14(17(31)25-19)22-10(7-21-15)8-27(26-34)11-3-1-9(2-4-11)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,7,12H,5-6,8H2,(H,23,30)(H,28,29)(H,32,33)(H3,20,21,24,25,31)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.1056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.386 g/mol | logS: -2.97959 | SlogP: -2.501 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0998116 | Sterimol/B1: 2.47227 | Sterimol/B2: 4.23873 | Sterimol/B3: 6.45298 | |||
| Sterimol/B4: 8.59008 | Sterimol/L: 16.4773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.636 | Positive charged surface: 360.007 | Negative charged surface: 343.629 | Volume: 386.875 | |||
| Hydrophobic surface: 271.278 | Hydrophilic surface: 432.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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