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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C(=[NH2+])N |
| InChI: | InChI=1/C12H15N6O4/c13-9(14)4-1-18(11-6(4)10(15)16-3-17-11)12-8(21)7(20)5(2-19)22-12/h1,3,5,7-8,12,19-20H,2H2,(H3,13,14)(H2,15,16,17)/q-1/p+1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.4418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.298 g/mol | logS: -1.80545 | SlogP: -3.3769 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11866 | Sterimol/B1: 3.00142 | Sterimol/B2: 4.20789 | Sterimol/B3: 4.24847 | |||
| Sterimol/B4: 7.67477 | Sterimol/L: 13.5489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.636 | Positive charged surface: 363.985 | Negative charged surface: 135.958 | Volume: 262 | |||
| Hydrophobic surface: 153.546 | Hydrophilic surface: 350.09 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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