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| SMILES: | OC1C([NH2+]C(CO)C1[O-])c1c2NC(=NC(=O)c2[nH]c1)N |
| InChI: | InChI=1/C11H14N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17,19H,2H2,(H3,12,15,16,20)/q-1/p+1/t4-,6+,8+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-14.0558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.272 g/mol | logS: -0.06365 | SlogP: -2.8704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0701464 | Sterimol/B1: 2.48251 | Sterimol/B2: 3.06958 | Sterimol/B3: 3.65366 | |||
| Sterimol/B4: 6.75831 | Sterimol/L: 13.3684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.511 | Positive charged surface: 315.622 | Negative charged surface: 142.889 | Volume: 236.25 | |||
| Hydrophobic surface: 145.828 | Hydrophilic surface: 312.683 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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