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| SMILES: | O=C(NC(CCCNC(N)=N)C(=O)N)c1ccccc1 |
| InChI: | InChI=1/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17)/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=7.2382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.328 g/mol | logS: -2.53365 | SlogP: -0.46643 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0756482 | Sterimol/B1: 2.4504 | Sterimol/B2: 3.13698 | Sterimol/B3: 3.84628 | |||
| Sterimol/B4: 8.90461 | Sterimol/L: 15.0707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.841 | Positive charged surface: 346.284 | Negative charged surface: 197.557 | Volume: 265.75 | |||
| Hydrophobic surface: 271.174 | Hydrophilic surface: 272.667 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
