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CHEMDIV-ZINC03911619

 MMsINC code: MMs00921011
Type: Tautomer
Formula: C21H18ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H18ClN3/c1-14-3-10-18(11-4-14)23-21-20(16-6-8-17(22)9-7-16)24-19-12-5-15(2)13-25(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)=101.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.849 g/mol  logS: -6.16764  SlogP: 6.14312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105288  Sterimol/B1: 2.08205  Sterimol/B2: 2.64935  Sterimol/B3: 4.85604
  Sterimol/B4: 11.0135  Sterimol/L: 15.4603 
 
 Surface and Volume Properties
  Accessible surface: 609.655  Positive charged surface: 316.494  Negative charged surface: 293.161  Volume: 336.875
  Hydrophobic surface: 581.131  Hydrophilic surface: 28.524
 
 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:


MMs00921010
CHEMDIV-ZINC03911619