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MAYBRIDGE-ZINC04344604

 MMsINC code: MMs02169896
Type: Neutral
Formula: C12H12ClN5
SMILES:   Clc1ccc(N=Nc2c(n[nH]c2N)C2CC2)cc1
InChI:   InChI=1/C12H12ClN5/c13-8-3-5-9(6-4-8)15-17-11-10(7-1-2-7)16-18-12(11)14/h3-7H,1-2H2,(H3,14,16,18)/b17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7989 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: 0.0228983  Sterimol/B1: 2.66703  Sterimol/B2: 3.09994  Sterimol/B3: 4.50093
  Sterimol/B4: 5.33552  Sterimol/L: 14.7354 
 
 Surface and Volume Properties
  Accessible surface: 486.35  Positive charged surface: 254.58  Negative charged surface: 231.77  Volume: 237.75
  Hydrophobic surface: 341.017  Hydrophilic surface: 145.333
 
 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.