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CHEMDIV-ZINC03911618

 MMsINC code: MMs00921009
Type: Tautomer
Formula: C21H18ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H18ClN3/c1-14-3-9-18(10-4-14)23-21-20(16-5-7-17(22)8-6-16)24-19-13-15(2)11-12-25(19)21/h3-13,23H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.849 g/mol  logS: -6.48109  SlogP: 6.14312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955093  Sterimol/B1: 2.10539  Sterimol/B2: 2.49649  Sterimol/B3: 4.76773
  Sterimol/B4: 12.1972  Sterimol/L: 14.0351 
 
 Surface and Volume Properties
  Accessible surface: 607.994  Positive charged surface: 316.421  Negative charged surface: 291.573  Volume: 334.25
  Hydrophobic surface: 579.631  Hydrophilic surface: 28.363
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00921008
CHEMDIV-ZINC03911618