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NCID-ZINC04758419

MMsINC code: MMs02400708

Type: Neutral
Formula: C12H10N4
SMILES:   n1ccc(cc1)\C=N/N=C\c1ccncc1
InChI:   InChI=1/C12H10N4/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h1-10H/b15-9-,16-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -0.97662  SlogP: 1.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00234585  Sterimol/B1: 2.09822  Sterimol/B2: 2.36512  Sterimol/B3: 3.25116
  Sterimol/B4: 5.09273  Sterimol/L: 14.4945 
 
 Surface and Volume Properties
  Accessible surface: 423.933  Positive charged surface: 326.512  Negative charged surface: 97.4206  Volume: 206.625
  Hydrophobic surface: 343.982  Hydrophilic surface: 79.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.