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IBS-ZINC04765482

 MMsINC code: MMs01892235
Type: Neutral
Formula: C6H6N4O
SMILES:   O=C1Nc2ccc(nc2N1)N
InChI:   InChI=1/C6H6N4O/c7-4-2-1-3-5(9-4)10-6(11)8-3/h1-2H,(H4,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.0481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -0.69181  SlogP: 0.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.01238e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 2.5507
  Sterimol/B4: 5.1755  Sterimol/L: 10.7828 
 
 Surface and Volume Properties
  Accessible surface: 308.778  Positive charged surface: 203.584  Negative charged surface: 105.194  Volume: 130.375
  Hydrophobic surface: 84.5329  Hydrophilic surface: 224.2451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.