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CHEMDIV-ZINC04733500

 MMsINC code: MMs00945811
Type: Tautomer
Formula: C20H15Cl2N3
SMILES:   Clc1ccccc1-c1nc2n(C=C(C=C2)C)c1Nc1ccc(Cl)cc1
InChI:   InChI=1/C20H15Cl2N3/c1-13-6-11-18-24-19(16-4-2-3-5-17(16)22)20(25(18)12-13)23-15-9-7-14(21)8-10-15/h2-12,23H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.267 g/mol  logS: -6.42801  SlogP: 6.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10237  Sterimol/B1: 3.18208  Sterimol/B2: 4.47896  Sterimol/B3: 5.16747
  Sterimol/B4: 8.65991  Sterimol/L: 14.9021 
 
 Surface and Volume Properties
  Accessible surface: 602.963  Positive charged surface: 274.728  Negative charged surface: 328.235  Volume: 334.125
  Hydrophobic surface: 578.047  Hydrophilic surface: 24.916
 
 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:


MMs00945810
CHEMDIV-ZINC04733500