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IFLAB-ZINC04106432

 MMsINC code: MMs02016399
Type: Neutral
Formula: C12H10N6O
SMILES:   Oc1cc(ccc1)\C=N\Nc1ncnc2[nH]cnc12
InChI:   InChI=1/C12H10N6O/c19-9-3-1-2-8(4-9)5-17-18-12-10-11(14-6-13-10)15-7-16-12/h1-7,19H,(H2,13,14,15,16,18)/b17-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.253 g/mol  logS: -3.04328  SlogP: 1.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135043  Sterimol/B1: 2.15511  Sterimol/B2: 2.19384  Sterimol/B3: 3.23241
  Sterimol/B4: 5.49721  Sterimol/L: 15.7862 
 
 Surface and Volume Properties
  Accessible surface: 479.691  Positive charged surface: 340.827  Negative charged surface: 138.864  Volume: 230
  Hydrophobic surface: 266.22  Hydrophilic surface: 213.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.