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ASINEX-ZINC00460194

 MMsINC code: MMs00135667
Type: Neutral
Formula: C9H8N4O2
SMILES:   O=[N+]([O-])c1[nH]cnc1-c1ccc(N)cc1
InChI:   InChI=1/C9H8N4O2/c10-7-3-1-6(2-4-7)8-9(13(14)15)12-5-11-8/h1-5H,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.189 g/mol  logS: -3.20665  SlogP: 1.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042527  Sterimol/B1: 2.097  Sterimol/B2: 3.36092  Sterimol/B3: 3.55621
  Sterimol/B4: 4.60043  Sterimol/L: 11.8735 
 
 Surface and Volume Properties
  Accessible surface: 379.205  Positive charged surface: 216.743  Negative charged surface: 162.462  Volume: 176.75
  Hydrophobic surface: 211.253  Hydrophilic surface: 167.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.