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ACROSORGANICS-ZINC00895781

 MMsINC code: MMs00008177
Type: Neutral
Formula: C4H6N2O
SMILES:   OCc1[nH]cnc1
InChI:   InChI=1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.105 g/mol  logS: 0.08696  SlogP: 0.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035878  Sterimol/B1: 2.36075  Sterimol/B2: 2.37439  Sterimol/B3: 2.37571
  Sterimol/B4: 4.34072  Sterimol/L: 9.26231 
 
 Surface and Volume Properties
  Accessible surface: 259.618  Positive charged surface: 216.088  Negative charged surface: 43.5299  Volume: 94
  Hydrophobic surface: 146.526  Hydrophilic surface: 113.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00008178
ACROSORGANICS-ZINC00895781