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PUBCHEM-ZINC06091411

 MMsINC code: MMs03537416
Type: Neutral
Formula: C6H5Cl2N3
SMILES:   Clc1nc(Cl)nc(N2CC2)c1
InChI:   InChI=1/C6H5Cl2N3/c7-4-3-5(11-1-2-11)10-6(8)9-4/h3H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.033 g/mol  logS: -3.05683  SlogP: 1.6034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900426  Sterimol/B1: 2.36085  Sterimol/B2: 2.60339  Sterimol/B3: 3.32938
  Sterimol/B4: 6.37191  Sterimol/L: 10.3767 
 
 Surface and Volume Properties
  Accessible surface: 349.183  Positive charged surface: 116.635  Negative charged surface: 232.548  Volume: 151.875
  Hydrophobic surface: 301.091  Hydrophilic surface: 48.092
 
 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.