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CHEMDIV-ZINC03911565

 MMsINC code: MMs00920942
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccccc1-c1nc2n(C=C(C=C2)C)c1Nc1ccccc1C
InChI:   InChI=1/C21H19N3O/c1-14-11-12-19-23-20(16-8-4-6-10-18(16)25)21(24(19)13-14)22-17-9-5-3-7-15(17)2/h3-13,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -4.75795  SlogP: 5.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12628  Sterimol/B1: 3.24555  Sterimol/B2: 4.97727  Sterimol/B3: 5.08464
  Sterimol/B4: 7.35551  Sterimol/L: 14.8945 
 
 Surface and Volume Properties
  Accessible surface: 580.771  Positive charged surface: 339.017  Negative charged surface: 241.754  Volume: 329.125
  Hydrophobic surface: 524.748  Hydrophilic surface: 56.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.