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PUBCHEM-ZINC00529032

 MMsINC code: MMs02700127
Type: Neutral
Formula: C11H12ClN3
SMILES:   Clc1cc(-n2nc(cc2N)C)ccc1C
InChI:   InChI=1/C11H12ClN3/c1-7-3-4-9(6-10(7)12)15-11(13)5-8(2)14-15/h3-6H,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.691 g/mol  logS: -2.77908  SlogP: 2.72474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323019  Sterimol/B1: 2.58582  Sterimol/B2: 2.99981  Sterimol/B3: 3.35928
  Sterimol/B4: 4.9101  Sterimol/L: 13.3001 
 
 Surface and Volume Properties
  Accessible surface: 435.799  Positive charged surface: 224.877  Negative charged surface: 210.922  Volume: 209.375
  Hydrophobic surface: 374.323  Hydrophilic surface: 61.476
 
 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.