Type: Neutral
Formula: C9H11N5O5
SMILES: |
O1C(CO)C(O)C(N=[N+]=[N-])C1N1C=CC(=O)NC1=O |
InChI: |
InChI=1/C9H11N5O5/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7+,8+/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 269.217 g/mol | logS: -0.24031 | SlogP: -1.1911 | Reactive groups: 1 |
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Topological Properties | | | |
Globularity: 0.135298 | Sterimol/B1: 2.45196 | Sterimol/B2: 3.00372 | Sterimol/B3: 4.31563 |
Sterimol/B4: 7.91718 | Sterimol/L: 11.3721 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 433.434 | Positive charged surface: 235.672 | Negative charged surface: 197.761 | Volume: 210.125 |
Hydrophobic surface: 148.263 | Hydrophilic surface: 285.171 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 4 | | | |
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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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Ions/Tautomers related molecules: no related molecules available. | | | |