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AURORAFEINCHEMIE-ZINC06666433

 MMsINC code: MMs00478804
Type: Neutral
Formula: C12H12N4
SMILES:   n1nc(N\N=C\C)ccc1-c1ccccc1
InChI:   InChI=1/C12H12N4/c1-2-13-15-12-9-8-11(14-16-12)10-6-4-3-5-7-10/h2-9H,1H3,(H,15,16)/b13-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.68749  SlogP: 2.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034787  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 3.08172
  Sterimol/B4: 5.47038  Sterimol/L: 16.3016 
 
 Surface and Volume Properties
  Accessible surface: 454.785  Positive charged surface: 255.652  Negative charged surface: 193.597  Volume: 214.125
  Hydrophobic surface: 355.44  Hydrophilic surface: 99.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.