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NCID-ZINC05940786

 MMsINC code: MMs02512287
Type: Neutral
Formula: C22H34N5O9P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC(=O)C(C)(C)C)
(OCC(=O)C(C)(C)C)=O
InChI:   InChI=1/C22H34N5O9P/c1-13-9-27(20(31)24-19(13)30)18-8-14(25-26-23)15(36-18)10-33-37(32,34-11-16(28)21(2,3)4)35-12-17(29)22(5,6)7/h9,14-15,18H,8,10-12H2,1-7H3,(H,24,30,31)/t14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.514 g/mol  logS: -3.02755  SlogP: 2.554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533987  Sterimol/B1: 3.28021  Sterimol/B2: 3.35512  Sterimol/B3: 4.66438
  Sterimol/B4: 11.2435  Sterimol/L: 18.3123 
 
 Surface and Volume Properties
  Accessible surface: 875.358  Positive charged surface: 504.518  Negative charged surface: 370.84  Volume: 481.5
  Hydrophobic surface: 471.75  Hydrophilic surface: 403.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.