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ACROSORGANICS-ZINC00159524

 MMsINC code: MMs00005883
Type: Neutral
Formula: C6H7NO
SMILES:   O=C1NC=CC=C1C
InChI:   InChI=1/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.70729  SlogP: 0.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312184  Sterimol/B1: 2.0989  Sterimol/B2: 2.5127  Sterimol/B3: 3.59008
  Sterimol/B4: 4.0328  Sterimol/L: 8.78446 
 
 Surface and Volume Properties
  Accessible surface: 274.918  Positive charged surface: 155.972  Negative charged surface: 118.946  Volume: 110.25
  Hydrophobic surface: 202.71  Hydrophilic surface: 72.208
 
 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.