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CHEMBRIDGE-ZINC04070922

 MMsINC code: MMs00761223
Type: Neutral
Formula: C13H13N5
SMILES:   n1n(c(\N=C\N(C)C)c(c1)C#N)-c1ccccc1
InChI:   InChI=1/C13H13N5/c1-17(2)10-15-13-11(8-14)9-16-18(13)12-6-4-3-5-7-12/h3-7,9-10H,1-2H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -2.28813  SlogP: 1.96538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114003  Sterimol/B1: 2.01518  Sterimol/B2: 3.68774  Sterimol/B3: 4.59095
  Sterimol/B4: 7.33977  Sterimol/L: 11.9657 
 
 Surface and Volume Properties
  Accessible surface: 472.958  Positive charged surface: 319.26  Negative charged surface: 153.698  Volume: 239.75
  Hydrophobic surface: 379.86  Hydrophilic surface: 93.098
 
 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.