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PUBCHEM-ZINC04772061

 MMsINC code: MMs03168662
Type: Neutral
Formula: C16H16N4O5
SMILES:   O1C(Cn2c3c(cccc3)cc2)C(O)C(O)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C16H16N4O5/c21-12-7-17-20(16(24)18-12)15-14(23)13(22)11(25-15)8-19-6-5-9-3-1-2-4-10(9)19/h1-7,11,13-15,22-23H,8H2,(H,18,21,24)/t11-,13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.327 g/mol  logS: -2.01911  SlogP: -0.108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104774  Sterimol/B1: 3.29791  Sterimol/B2: 4.16294  Sterimol/B3: 4.66525
  Sterimol/B4: 6.26472  Sterimol/L: 16.0106 
 
 Surface and Volume Properties
  Accessible surface: 564.004  Positive charged surface: 339.177  Negative charged surface: 218.984  Volume: 298
  Hydrophobic surface: 316.719  Hydrophilic surface: 247.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.