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| SMILES: | O=C1NCCCC1NC(=O)C1N(CC[NH2+]C1)C(=O)c1cccnc1 |
| InChI: | InChI=1/C16H21N5O3/c22-14-12(4-2-6-19-14)20-15(23)13-10-18-7-8-21(13)16(24)11-3-1-5-17-9-11/h1,3,5,9,12-13,18H,2,4,6-8,10H2,(H,19,22)(H,20,23)/p+1/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.1361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.384 g/mol | logS: -0.95579 | SlogP: -2.1358 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13476 | Sterimol/B1: 2.44317 | Sterimol/B2: 3.25421 | Sterimol/B3: 4.0197 | |||
| Sterimol/B4: 9.40722 | Sterimol/L: 13.2583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.446 | Positive charged surface: 434.443 | Negative charged surface: 111.003 | Volume: 312.375 | |||
| Hydrophobic surface: 387.659 | Hydrophilic surface: 157.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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