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PUBCHEM-ZINC05117586

 MMsINC code: MMs03205159
Type: Neutral
Formula: C4H6N4O
SMILES:   O=C(n1ccnc1N)N
InChI:   InChI=1/C4H6N4O/c5-3-7-1-2-8(3)4(6)9/h1-2H,(H2,5,7)(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.119 g/mol  logS: -0.54025  SlogP: -0.6079  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34198e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0979  Sterimol/B3: 2.52358
  Sterimol/B4: 5.63719  Sterimol/L: 8.46933 
 
 Surface and Volume Properties
  Accessible surface: 278.742  Positive charged surface: 191.698  Negative charged surface: 87.0433  Volume: 109.375
  Hydrophobic surface: 66.5471  Hydrophilic surface: 212.1949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.