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IFLAB-ZINC04941881

 MMsINC code: MMs02069037
Type: Neutral
Formula: C13H12N6O2
SMILES:   O1c2cc(ccc2OC1)CNc1ncnc2n(nnc12)C
InChI:   InChI=1/C13H12N6O2/c1-19-13-11(17-18-19)12(15-6-16-13)14-5-8-2-3-9-10(4-8)21-7-20-9/h2-4,6H,5,7H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.279 g/mol  logS: -2.54875  SlogP: 1.7247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574288  Sterimol/B1: 2.87395  Sterimol/B2: 3.40048  Sterimol/B3: 4.11326
  Sterimol/B4: 5.86248  Sterimol/L: 16.4054 
 
 Surface and Volume Properties
  Accessible surface: 512.224  Positive charged surface: 365.111  Negative charged surface: 147.112  Volume: 250.75
  Hydrophobic surface: 318.077  Hydrophilic surface: 194.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.