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PUBCHEM-ZINC06119140

 MMsINC code: MMs03548110
Type: Neutral
Formula: C6H6ClN3
SMILES:   Clc1nc(N2CC2)ccn1
InChI:   InChI=1/C6H6ClN3/c7-6-8-2-1-5(9-6)10-3-4-10/h1-2H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.588 g/mol  logS: -2.01128  SlogP: 0.95  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095063  Sterimol/B1: 2.37241  Sterimol/B2: 2.5327  Sterimol/B3: 3.32113
  Sterimol/B4: 6.32819  Sterimol/L: 9.19178 
 
 Surface and Volume Properties
  Accessible surface: 317.863  Positive charged surface: 157.834  Negative charged surface: 160.03  Volume: 137
  Hydrophobic surface: 277.976  Hydrophilic surface: 39.887
 
 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.