Type: Neutral
Formula: C12H17N3O4
SMILES: |
O=C1NC(=O)NC(C)=C1\C=C/C(=O)NC(CC)CO |
InChI: |
InChI=1/C12H17N3O4/c1-3-8(6-16)14-10(17)5-4-9-7(2)13-12(19)15-11(9)18/h4-5,8,16H,3,6H2,1-2H3,(H,14,17)(H2,13,15,18,19)/b5-4-/t8-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 267.285 g/mol | logS: -1.73363 | SlogP: -0.4569 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.144489 | Sterimol/B1: 2.25484 | Sterimol/B2: 2.61272 | Sterimol/B3: 4.88627 |
Sterimol/B4: 6.25174 | Sterimol/L: 12.2266 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 486.595 | Positive charged surface: 332.146 | Negative charged surface: 154.449 | Volume: 247.75 |
Hydrophobic surface: 265.84 | Hydrophilic surface: 220.755 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 1 | | | |
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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. | | | |