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PUBCHEM-ZINC05764193

 MMsINC code: MMs03377666
Type: Neutral
Formula: C15H13Cl2N5
SMILES:   Clc1ccccc1CN(Cc1ccccc1Cl)c1[nH]nnn1
InChI:   InChI=1/C15H13Cl2N5/c16-13-7-3-1-5-11(13)9-22(15-18-20-21-19-15)10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.21 g/mol  logS: -4.86899  SlogP: 4.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930261  Sterimol/B1: 2.65787  Sterimol/B2: 2.89716  Sterimol/B3: 4.15638
  Sterimol/B4: 7.77347  Sterimol/L: 14.3714 
 
 Surface and Volume Properties
  Accessible surface: 500.003  Positive charged surface: 211.141  Negative charged surface: 260.267  Volume: 290
  Hydrophobic surface: 423.364  Hydrophilic surface: 76.639
 
 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


MMs03377667
PUBCHEM-ZINC05764193