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| SMILES: | OC1C([NH2+]Cc2c3c([nH]c2)N=C(NC3=O)N)C=CC1O |
| InChI: | InChI=1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-20.2623 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 278.292 g/mol | logS: -0.85883 | SlogP: -2.3057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0682352 | Sterimol/B1: 2.56431 | Sterimol/B2: 3.33444 | Sterimol/B3: 3.71383 | |||
| Sterimol/B4: 7.38234 | Sterimol/L: 13.8887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.725 | Positive charged surface: 334.489 | Negative charged surface: 145.236 | Volume: 245.125 | |||
| Hydrophobic surface: 152.374 | Hydrophilic surface: 327.351 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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