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IBS-ZINC03945113

 MMsINC code: MMs01872429
Type: Neutral
Formula: C4H4N6O
SMILES:   O=C1NC(Nc2n[nH]nc12)=N
InChI:   InChI=1/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.33402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.117 g/mol  logS: -0.55914  SlogP: -1.10523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268253  Sterimol/B1: 2.31918  Sterimol/B2: 2.39674  Sterimol/B3: 3.93485
  Sterimol/B4: 3.96893  Sterimol/L: 9.69083 
 
 Surface and Volume Properties
  Accessible surface: 295.465  Positive charged surface: 171.597  Negative charged surface: 123.869  Volume: 115.25
  Hydrophobic surface: 0  Hydrophilic surface: 295.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.