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ACROSORGANICS-ZINC01576897

 MMsINC code: MMs00009374
Type: Neutral
Formula: C5H6N2O
SMILES:   O=C1N=C(C=CN1)C
InChI:   InChI=1/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.64346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.116 g/mol  logS: -0.67396  SlogP: 0.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322274  Sterimol/B1: 2.09793  Sterimol/B2: 2.51279  Sterimol/B3: 3.77955
  Sterimol/B4: 3.7827  Sterimol/L: 8.45147 
 
 Surface and Volume Properties
  Accessible surface: 270.004  Positive charged surface: 151.749  Negative charged surface: 118.254  Volume: 103
  Hydrophobic surface: 163.836  Hydrophilic surface: 106.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.