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OAKWOOD-ZINC02578494

 MMsINC code: MMs02546842
Type: Neutral
Formula: C10H9Cl2N3
SMILES:   Clc1cn(nc1N)Cc1ccc(Cl)cc1
InChI:   InChI=1/C10H9Cl2N3/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14-15/h1-4,6H,5H2,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.109 g/mol  logS: -2.98355  SlogP: 3.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148393  Sterimol/B1: 2.69855  Sterimol/B2: 3.4693  Sterimol/B3: 4.54975
  Sterimol/B4: 4.59638  Sterimol/L: 13.5082 
 
 Surface and Volume Properties
  Accessible surface: 437.637  Positive charged surface: 204.049  Negative charged surface: 233.589  Volume: 206.625
  Hydrophobic surface: 327.38  Hydrophilic surface: 110.257
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.