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ENAMINE-ZINC04300533

 MMsINC code: MMs01538158
Type: Neutral
Formula: C13H12ClN5
SMILES:   Clc1ccc(-n2ncc(C#N)c2\N=C\N(C)C)cc1
InChI:   InChI=1/C13H12ClN5/c1-18(2)9-16-13-10(7-15)8-17-19(13)12-5-3-11(14)4-6-12/h3-6,8-9H,1-2H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.727 g/mol  logS: -3.02242  SlogP: 2.61878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112682  Sterimol/B1: 2.01323  Sterimol/B2: 4.49407  Sterimol/B3: 4.77609
  Sterimol/B4: 7.38592  Sterimol/L: 12.221 
 
 Surface and Volume Properties
  Accessible surface: 499.972  Positive charged surface: 295.541  Negative charged surface: 204.431  Volume: 256.375
  Hydrophobic surface: 406.517  Hydrophilic surface: 93.455
 
 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.