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AURORAFEINCHEMIE-ZINC02627374

 MMsINC code: MMs00455203
Type: Neutral
Formula: C22H18N4O3
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H18N4O3/c27-22(16-10-12-17(13-11-16)26(28)29)25-20(14-15-6-2-1-3-7-15)21-23-18-8-4-5-9-19(18)24-21/h1-13,20H,14H2,(H,23,24)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -6.17003  SlogP: 4.28037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873084  Sterimol/B1: 2.52578  Sterimol/B2: 3.55543  Sterimol/B3: 3.97942
  Sterimol/B4: 11.182  Sterimol/L: 16.435 
 
 Surface and Volume Properties
  Accessible surface: 648.131  Positive charged surface: 312.995  Negative charged surface: 335.136  Volume: 357.375
  Hydrophobic surface: 509.903  Hydrophilic surface: 138.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.