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| SMILES: | P(OCC1OC(NC=2NC(=O)NC(=O)C=2N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4+,5+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.2571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.196 g/mol | logS: 0.21313 | SlogP: -6.235 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17516 | Sterimol/B1: 4.10346 | Sterimol/B2: 4.31543 | Sterimol/B3: 4.65785 | |||
| Sterimol/B4: 4.98668 | Sterimol/L: 15.098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.828 | Positive charged surface: 266.161 | Negative charged surface: 249.667 | Volume: 257 | |||
| Hydrophobic surface: 94.246 | Hydrophilic surface: 421.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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