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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 |
| InChI: | InChI=1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=5.20296 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.431 g/mol | logS: -5.01736 | SlogP: -0.2245 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.073094 | Sterimol/B1: 2.40809 | Sterimol/B2: 3.50214 | Sterimol/B3: 4.21971 | |||
| Sterimol/B4: 12.4124 | Sterimol/L: 18.5368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.08 | Positive charged surface: 420.915 | Negative charged surface: 290.165 | Volume: 368.625 | |||
| Hydrophobic surface: 415.491 | Hydrophilic surface: 295.589 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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