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NCID-ZINC05940799

 MMsINC code: MMs02512290
Type: Neutral
Formula: C16H22N5O9P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC(=O)C)(OCC(=O
)C)=O
InChI:   InChI=1/C16H22N5O9P/c1-9-5-21(16(25)18-15(9)24)14-4-12(19-20-17)13(30-14)8-29-31(26,27-6-10(2)22)28-7-11(3)23/h5,12-14H,4,6-8H2,1-3H3,(H,18,24,25)/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.352 g/mol  logS: -1.81693  SlogP: 0.5016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135084  Sterimol/B1: 2.32508  Sterimol/B2: 4.35972  Sterimol/B3: 5.13219
  Sterimol/B4: 10.2886  Sterimol/L: 16.2471 
 
 Surface and Volume Properties
  Accessible surface: 731.969  Positive charged surface: 405.97  Negative charged surface: 325.999  Volume: 374.5
  Hydrophobic surface: 398.434  Hydrophilic surface: 333.535
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.