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NCID-ZINC05327924

 MMsINC code: MMs02451216
Type: Neutral
Formula: C16H23N4O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1OC(=O)C)(=O)(N1CC1)N1CC1
InChI:   InChI=1/C16H23N4O7P/c1-10-8-20(16(23)17-15(10)22)14-7-12(26-11(2)21)13(27-14)9-25-28(24,18-3-4-18)19-5-6-19/h8,12-14H,3-7,9H2,1-2H3,(H,17,22,23)/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.355 g/mol  logS: -0.72322  SlogP: -0.8256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18707  Sterimol/B1: 2.21193  Sterimol/B2: 3.69515  Sterimol/B3: 6.24771
  Sterimol/B4: 9.66142  Sterimol/L: 15.5857 
 
 Surface and Volume Properties
  Accessible surface: 652.681  Positive charged surface: 375.745  Negative charged surface: 276.936  Volume: 354.5
  Hydrophobic surface: 460.905  Hydrophilic surface: 191.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules: no related molecules available.