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NCID-ZINC00337149

 MMsINC code: MMs02214213
Type: Neutral
Formula: C5H4N4O
SMILES:   O=C1NN=Cc2[nH]cnc12
InChI:   InChI=1/C5H4N4O/c10-5-4-3(1-8-9-5)6-2-7-4/h1-2H,(H,6,7)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -0.80271  SlogP: -0.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.28004e-07  Sterimol/B1: 2.09633  Sterimol/B2: 2.09854  Sterimol/B3: 2.52174
  Sterimol/B4: 5.54944  Sterimol/L: 9.23702 
 
 Surface and Volume Properties
  Accessible surface: 279.414  Positive charged surface: 188.159  Negative charged surface: 91.2554  Volume: 112.375
  Hydrophobic surface: 91.1611  Hydrophilic surface: 188.2529
 
 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.