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| SMILES: | O=C1NC(Cc2[nH+]c[nH]c2)C(=O)NC1Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/p+2/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.2861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.3 g/mol | logS: -1.20876 | SlogP: -2.26066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0962825 | Sterimol/B1: 2.11294 | Sterimol/B2: 3.36488 | Sterimol/B3: 4.39158 | |||
| Sterimol/B4: 5.43845 | Sterimol/L: 15.9149 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.602 | Positive charged surface: 420.055 | Negative charged surface: 79.5466 | Volume: 251.125 | |||
| Hydrophobic surface: 164.676 | Hydrophilic surface: 334.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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