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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2[O-])CO1)(OCc1ccc([N+](=O)[O-] )cc1)=O |
| InChI: | InChI=1/C17H16N6O8P/c18-15-12-16(20-7-19-15)22(8-21-12)17-13(24)14-11(30-17)6-29-32(27,31-14)28-5-9-1-3-10(4-2-9)23(25)26/h1-4,7-8,11,13-14,17H,5-6H2,(H2,18,19,20)/q-1/t11-,13-,14+,17+,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.4085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.323 g/mol | logS: -4.42165 | SlogP: 1.0452 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0582113 | Sterimol/B1: 3.20634 | Sterimol/B2: 4.68965 | Sterimol/B3: 5.68167 | |||
| Sterimol/B4: 5.7395 | Sterimol/L: 19.2829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.897 | Positive charged surface: 393.65 | Negative charged surface: 284.247 | Volume: 364.25 | |||
| Hydrophobic surface: 338.735 | Hydrophilic surface: 339.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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