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| SMILES: | o1cccc1C(=O)NC(CCCNC(N[N+](=O)[O-])=N)C(=O)[O-] |
| InChI: | InChI=1/C11H15N5O6/c12-11(15-16(20)21)13-5-1-3-7(10(18)19)14-9(17)8-4-2-6-22-8/h2,4,6-7H,1,3,5H2,(H,14,17)(H,18,19)(H3,12,13,15)/p-1/t7-/m0/s1 |
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Potential Energy Epot(MMFF94)=-17.5374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.262 g/mol | logS: -3.02959 | SlogP: -1.78623 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0663456 | Sterimol/B1: 2.48143 | Sterimol/B2: 3.01847 | Sterimol/B3: 3.82114 | |||
| Sterimol/B4: 9.36838 | Sterimol/L: 15.0848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.853 | Positive charged surface: 261.991 | Negative charged surface: 286.862 | Volume: 259.75 | |||
| Hydrophobic surface: 241.048 | Hydrophilic surface: 307.805 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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: 1 | ||||
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