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| SMILES: | OC1C=CC([NH2+]Cc2c3c([nH]c2)nc(nc3O)N)C1[O-] |
| InChI: | InChI=1/C12H14N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18H,3H2,(H4,13,15,16,17,20)/q-1/p+1/t6-,7+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-41.6592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.284 g/mol | logS: -2.12384 | SlogP: -1.3261 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0707534 | Sterimol/B1: 2.55383 | Sterimol/B2: 3.93228 | Sterimol/B3: 4.10374 | |||
| Sterimol/B4: 7.18791 | Sterimol/L: 14.1591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.73 | Positive charged surface: 326.106 | Negative charged surface: 152.202 | Volume: 244.625 | |||
| Hydrophobic surface: 156.812 | Hydrophilic surface: 326.918 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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