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TIMTEC-ZINC00039504

 MMsINC code: MMs03944788
Type: Neutral
Formula: C6H7N4O+
SMILES:   O(C)c1ncnc2[nH]c[nH+]c12
InChI:   InChI=1/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.149 g/mol  logS: -1.80919  SlogP: -0.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166429  Sterimol/B1: 2.3749  Sterimol/B2: 2.3752  Sterimol/B3: 2.88256
  Sterimol/B4: 5.44994  Sterimol/L: 10.0787 
 
 Surface and Volume Properties
  Accessible surface: 321.094  Positive charged surface: 287.321  Negative charged surface: 33.7729  Volume: 135.875
  Hydrophobic surface: 134.098  Hydrophilic surface: 186.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.