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PUBCHEM-ZINC00114693

 MMsINC code: MMs02633498
Type: Neutral
Formula: C9H8Cl2N4
SMILES:   Clc1cc(Cl)ccc1Cn1nnnc1C
InChI:   InChI=1/C9H8Cl2N4/c1-6-12-13-14-15(6)5-7-2-3-8(10)4-9(7)11/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.097 g/mol  logS: -2.45824  SlogP: 2.60302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13007  Sterimol/B1: 2.66537  Sterimol/B2: 3.06339  Sterimol/B3: 3.51229
  Sterimol/B4: 6.23455  Sterimol/L: 11.7299 
 
 Surface and Volume Properties
  Accessible surface: 401.059  Positive charged surface: 142.964  Negative charged surface: 224.396  Volume: 200.875
  Hydrophobic surface: 353.606  Hydrophilic surface: 47.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.