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MAYBRIDGE-ZINC04344596

 MMsINC code: MMs02169888
Type: Neutral
Formula: C12H12ClN5
SMILES:   Clc1ccccc1N=Nc1c(n[nH]c1N)C1CC1
InChI:   InChI=1/C12H12ClN5/c13-8-3-1-2-4-9(8)15-17-11-10(7-5-6-7)16-18-12(11)14/h1-4,7H,5-6H2,(H3,14,16,18)/b17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.716 g/mol  logS: -3.09504  SlogP: 3.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234102  Sterimol/B1: 2.52422  Sterimol/B2: 2.56377  Sterimol/B3: 3.24092
  Sterimol/B4: 7.37653  Sterimol/L: 13.5854 
 
 Surface and Volume Properties
  Accessible surface: 479.162  Positive charged surface: 251.671  Negative charged surface: 227.49  Volume: 236.875
  Hydrophobic surface: 343.702  Hydrophilic surface: 135.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.