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ENAMINE-ZINC04922834

 MMsINC code: MMs01564590
Type: Neutral
Formula: C14H12N4O4
SMILES:   O=[N+]([O-])c1cc(N\N=C(\C)/c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C14H12N4O4/c1-10(11-5-7-13(8-6-11)17(19)20)15-16-12-3-2-4-14(9-12)18(21)22/h2-9,16H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.274 g/mol  logS: -4.89353  SlogP: 3.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284889  Sterimol/B1: 1.969  Sterimol/B2: 2.10284  Sterimol/B3: 2.51213
  Sterimol/B4: 7.2182  Sterimol/L: 18.0129 
 
 Surface and Volume Properties
  Accessible surface: 519.678  Positive charged surface: 205.452  Negative charged surface: 314.225  Volume: 261.5
  Hydrophobic surface: 334.079  Hydrophilic surface: 185.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.