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PUBCHEM-ZINC06535397

 MMsINC code: MMs03786499
Type: Neutral
Formula: C12H9N7O2
SMILES:   OC(=O)c1ccc(N=NC=2N=C3N=CN=C(N)C3N=2)cc1
InChI:   InChI=1/C12H9N7O2/c13-9-8-10(15-5-14-9)17-12(16-8)19-18-7-3-1-6(2-4-7)11(20)21/h1-5,8H,(H,20,21)(H2,13,14,15,16,17)/b19-18+/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.251 g/mol  logS: -3.49271  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102894  Sterimol/B1: 2.59231  Sterimol/B2: 2.6963  Sterimol/B3: 3.11957
  Sterimol/B4: 5.29029  Sterimol/L: 17.1715 
 
 Surface and Volume Properties
  Accessible surface: 494.728  Positive charged surface: 299.557  Negative charged surface: 195.171  Volume: 239.75
  Hydrophobic surface: 199.353  Hydrophilic surface: 295.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03786500
PUBCHEM-ZINC06535397