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IBS-ZINC05305654

 MMsINC code: MMs01937594
Type: Neutral
Formula: C20H18N4
SMILES:   n12ncc(c1N=C(C=C2Nc1ccc(cc1)C)C)-c1ccccc1
InChI:   InChI=1/C20H18N4/c1-14-8-10-17(11-9-14)23-19-12-15(2)22-20-18(13-21-24(19)20)16-6-4-3-5-7-16/h3-13,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -5.75646  SlogP: 4.87502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947257  Sterimol/B1: 2.30869  Sterimol/B2: 2.67072  Sterimol/B3: 4.76121
  Sterimol/B4: 8.35311  Sterimol/L: 16.2004 
 
 Surface and Volume Properties
  Accessible surface: 584.805  Positive charged surface: 360.702  Negative charged surface: 224.103  Volume: 318.5
  Hydrophobic surface: 543.154  Hydrophilic surface: 41.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.