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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)N)c1ccccc1 |
| InChI: | InChI=1/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17)/p+1/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-37.2034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 278.336 g/mol | logS: -2.50926 | SlogP: -2.2861 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0844507 | Sterimol/B1: 2.34194 | Sterimol/B2: 3.44594 | Sterimol/B3: 4.1382 | |||
| Sterimol/B4: 8.6032 | Sterimol/L: 14.9739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.584 | Positive charged surface: 383.539 | Negative charged surface: 167.046 | Volume: 272.625 | |||
| Hydrophobic surface: 281.594 | Hydrophilic surface: 268.99 | |||||
| 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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