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ACROSORGANICS-ZINC00392676

MMsINC code: MMs00007386

Type: Neutral
Formula: C6H7N4+
SMILES:   [nH+]1c2ncnc(c2[nH]c1)C
InChI:   InChI=1/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/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)=9.84665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.15 g/mol  logS: -1.76094  SlogP: 0.08042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253089  Sterimol/B1: 2.37369  Sterimol/B2: 2.37664  Sterimol/B3: 2.58576
  Sterimol/B4: 5.87714  Sterimol/L: 9.30132 
 
 Surface and Volume Properties
  Accessible surface: 304.705  Positive charged surface: 243.415  Negative charged surface: 61.2899  Volume: 126.625
  Hydrophobic surface: 126.074  Hydrophilic surface: 178.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00007387
ACROSORGANICS-ZINC00392676