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PUBCHEM-ZINC06079916

 MMsINC code: MMs03532513
Type: Neutral
Formula: C16H14Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CNCc1cccnc1
InChI:   InChI=1/C16H14Cl2N4/c17-13-3-4-14(15(18)6-13)16-12(10-21-22-16)9-20-8-11-2-1-5-19-7-11/h1-7,10,20H,8-9H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.222 g/mol  logS: -3.93494  SlogP: 4.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163583  Sterimol/B1: 3.16326  Sterimol/B2: 4.90617  Sterimol/B3: 5.76347
  Sterimol/B4: 6.55253  Sterimol/L: 12.5514 
 
 Surface and Volume Properties
  Accessible surface: 555.152  Positive charged surface: 317.716  Negative charged surface: 237.437  Volume: 296.625
  Hydrophobic surface: 457.786  Hydrophilic surface: 97.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03532514
PUBCHEM-ZINC06079916