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CHEMBRIDGE-ZINC00458873

 MMsINC code: MMs00622183
Type: Neutral
Formula: C20H18N4O2
SMILES:   O(C)c1ccc(-c2n[nH]cc2-c2cn(nc2)-c2ccccc2)c(O)c1C
InChI:   InChI=1/C20H18N4O2/c1-13-18(26-2)9-8-16(20(13)25)19-17(11-21-23-19)14-10-22-24(12-14)15-6-4-3-5-7-15/h3-12,25H,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=106.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.64529  SlogP: 3.95202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753622  Sterimol/B1: 2.79778  Sterimol/B2: 4.25724  Sterimol/B3: 5.69059
  Sterimol/B4: 7.15517  Sterimol/L: 16.3307 
 
 Surface and Volume Properties
  Accessible surface: 603.03  Positive charged surface: 385.841  Negative charged surface: 213.196  Volume: 333.75
  Hydrophobic surface: 464.099  Hydrophilic surface: 138.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.