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NCID-ZINC05542245

 MMsINC code: MMs02472497
Type: Neutral
Formula: C6H4Cl2N4
SMILES:   Clc1nc(Cl)nc2N=CCNc12
InChI:   InChI=1/C6H4Cl2N4/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h2,9H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.032 g/mol  logS: -3.08272  SlogP: 1.9112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591351  Sterimol/B1: 2.5692  Sterimol/B2: 2.89469  Sterimol/B3: 3.81724
  Sterimol/B4: 4.79883  Sterimol/L: 10.7743 
 
 Surface and Volume Properties
  Accessible surface: 344.77  Positive charged surface: 154.714  Negative charged surface: 190.057  Volume: 154.125
  Hydrophobic surface: 210.863  Hydrophilic surface: 133.907
 
 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: no related molecules available.