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ACROSORGANICS-ZINC03861216

 MMsINC code: MMs00015786
Type: Neutral
Formula: C4H6N2O
SMILES:   Oc1n[nH]cc1C
InChI:   InChI=1/C4H6N2O/c1-3-2-5-6-4(3)7/h2H,1H3,(H2,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.105 g/mol  logS: 0.0693  SlogP: 0.42372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640024  Sterimol/B1: 2.24814  Sterimol/B2: 2.51127  Sterimol/B3: 2.69353
  Sterimol/B4: 4.73516  Sterimol/L: 7.96555 
 
 Surface and Volume Properties
  Accessible surface: 256.612  Positive charged surface: 157.652  Negative charged surface: 98.9601  Volume: 93.5
  Hydrophobic surface: 104.71  Hydrophilic surface: 151.902
 
 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


MMs00015787
ACROSORGANICS-ZINC03861216