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AURORAFEINCHEMIE-ZINC06740892

 MMsINC code: MMs00480692
Type: Neutral
Formula: C8H6N4O2
SMILES:   OC(=O)c1n[nH]c(c1)-c1nccnc1
InChI:   InChI=1/C8H6N4O2/c13-8(14)6-3-5(11-12-6)7-4-9-1-2-10-7/h1-4H,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.162 g/mol  logS: 0.20906  SlogP: 0.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.53437e-07  Sterimol/B1: 2.0973  Sterimol/B2: 2.09951  Sterimol/B3: 3.57662
  Sterimol/B4: 3.90792  Sterimol/L: 13.4754 
 
 Surface and Volume Properties
  Accessible surface: 365.552  Positive charged surface: 242.007  Negative charged surface: 123.545  Volume: 161.625
  Hydrophobic surface: 163.417  Hydrophilic surface: 202.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00480693
AURORAFEINCHEMIE-ZINC06740892