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PUBCHEM-ZINC05160439

 MMsINC code: MMs03216063
Type: Neutral
Formula: C12H12N4
SMILES:   n1c2c(n(C)c1N)c1c(nccc1)cc2C
InChI:   InChI=1/C12H12N4/c1-7-6-9-8(4-3-5-14-9)11-10(7)15-12(13)16(11)2/h3-6H,1-2H3,(H2,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.77022  SlogP: 2.37132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196352  Sterimol/B1: 2.14274  Sterimol/B2: 2.50169  Sterimol/B3: 2.51355
  Sterimol/B4: 8.06206  Sterimol/L: 12.2092 
 
 Surface and Volume Properties
  Accessible surface: 409.279  Positive charged surface: 287.22  Negative charged surface: 116.749  Volume: 206
  Hydrophobic surface: 295.865  Hydrophilic surface: 113.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.