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CHEMDIV-ZINC00038197

 MMsINC code: MMs00829583
Type: Neutral
Formula: C8H10N4
SMILES:   n12nc(cc1C=C(N=C2N)C)C
InChI:   InChI=1/C8H10N4/c1-5-3-7-4-6(2)11-12(7)8(9)10-5/h3-4H,1-2H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -1.31166  SlogP: 0.72872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203191  Sterimol/B1: 2.51212  Sterimol/B2: 2.5132  Sterimol/B3: 2.91948
  Sterimol/B4: 5.67024  Sterimol/L: 11.5603 
 
 Surface and Volume Properties
  Accessible surface: 364.809  Positive charged surface: 240.023  Negative charged surface: 124.786  Volume: 158.5
  Hydrophobic surface: 260.933  Hydrophilic surface: 103.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.