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MAYBRIDGE-ZINC04361979

 MMsINC code: MMs02170753
Type: Neutral
Formula: C7H6N4O2
SMILES:   o1nc2cc(ccc2n1)/C(=N\O)/N
InChI:   InChI=1/C7H6N4O2/c8-7(9-12)4-1-2-5-6(3-4)11-13-10-5/h1-3,12H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: -1.90687  SlogP: 0.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50381e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09886  Sterimol/B3: 2.58073
  Sterimol/B4: 5.18884  Sterimol/L: 11.2883 
 
 Surface and Volume Properties
  Accessible surface: 335.759  Positive charged surface: 182.33  Negative charged surface: 153.429  Volume: 148.125
  Hydrophobic surface: 103.077  Hydrophilic surface: 232.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.