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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=7.83226 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: 0.0561962 | Sterimol/B1: 3.01467 | Sterimol/B2: 4.2318 | Sterimol/B3: 4.23709 | |||
| Sterimol/B4: 4.78154 | Sterimol/L: 15.3449 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.574 | Positive charged surface: 267.584 | Negative charged surface: 251.99 | Volume: 255.75 | |||
| Hydrophobic surface: 87.5831 | Hydrophilic surface: 431.9909 | |||||
| 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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