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PUBCHEM-ZINC00756969

 MMsINC code: MMs02737791
Type: Neutral
Formula: C16H14Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1c2c(nc(N)c1C#N)CCN(C2)C
InChI:   InChI=1/C16H14Cl2N4/c1-22-5-4-14-12(8-22)15(11(7-19)16(20)21-14)10-3-2-9(17)6-13(10)18/h2-3,6H,4-5,8H2,1H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.222 g/mol  logS: -4.61301  SlogP: 3.76355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137996  Sterimol/B1: 2.00494  Sterimol/B2: 3.98729  Sterimol/B3: 4.43765
  Sterimol/B4: 9.37244  Sterimol/L: 13.1077 
 
 Surface and Volume Properties
  Accessible surface: 529.517  Positive charged surface: 297.997  Negative charged surface: 231.52  Volume: 295.875
  Hydrophobic surface: 391.319  Hydrophilic surface: 138.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02737792
PUBCHEM-ZINC00756969