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NCID-ZINC00039583

 MMsINC code: MMs02213173
Type: Neutral
Formula: C7H8N4O
SMILES:   O(CC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -2.16079  SlogP: 0.7516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216727  Sterimol/B1: 2.37777  Sterimol/B2: 2.37935  Sterimol/B3: 3.31165
  Sterimol/B4: 5.61997  Sterimol/L: 11.6856 
 
 Surface and Volume Properties
  Accessible surface: 352.24  Positive charged surface: 283.71  Negative charged surface: 68.5298  Volume: 151.5
  Hydrophobic surface: 201.473  Hydrophilic surface: 150.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.