Type: Ionized
Formula: C11H14N5O2-
| SMILES: |
O=C([O-])C(NC1=NC=NC2=NC=NC12)C(CC)C |
| InChI: |
InChI=1/C11H15N5O2/c1-3-6(2)7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-8H,3H2,1-2H3,(H,17,18)(H,12,13,14,15,16)/p-1/t6-,7+,8+/m1/s1 |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 248.266 g/mol | logS: -2.89662 | SlogP: -1.01 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.299356 | Sterimol/B1: 2.55307 | Sterimol/B2: 3.82487 | Sterimol/B3: 4.42625 |
| Sterimol/B4: 7.25585 | Sterimol/L: 10.9684 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 443.202 | Positive charged surface: 284.316 | Negative charged surface: 158.886 | Volume: 229.75 |
| Hydrophobic surface: 195.597 | Hydrophilic surface: 247.605 | | |
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| Pharmacophoric Properties | | | |
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 |
| Chiral centers: 3 | | | |
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| 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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