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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)NCC(=O)N)c1ccccc1 |
| InChI: | InChI=1/C15H22N6O3/c16-12(22)9-20-14(24)11(7-4-8-19-15(17)18)21-13(23)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,22)(H,20,24)(H,21,23)(H4,17,18,19)/p+1/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=-27.388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.388 g/mol | logS: -2.68183 | SlogP: -3.1699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0847391 | Sterimol/B1: 2.31704 | Sterimol/B2: 3.52598 | Sterimol/B3: 4.06024 | |||
| Sterimol/B4: 11.9374 | Sterimol/L: 15.1083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.386 | Positive charged surface: 442.533 | Negative charged surface: 191.853 | Volume: 322.625 | |||
| Hydrophobic surface: 305.198 | Hydrophilic surface: 329.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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