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NCID-ZINC01584847

 MMsINC code: MMs02241389
Type: Neutral
Formula: C4H4N4O
SMILES:   ON=Nc1nccnc1
InChI:   InChI=1/C4H4N4O/c9-8-7-4-3-5-1-2-6-4/h1-3H,(H,6,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.103 g/mol  logS: 1.03075  SlogP: 0.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.89272e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 3.54789
  Sterimol/B4: 4.03066  Sterimol/L: 10.5994 
 
 Surface and Volume Properties
  Accessible surface: 283.47  Positive charged surface: 190.348  Negative charged surface: 93.122  Volume: 104.625
  Hydrophobic surface: 180.766  Hydrophilic surface: 102.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.