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ACROSORGANICS-ZINC01687016

 MMsINC code: MMs00010928
Type: Neutral
Formula: C3H3NO2
SMILES:   OC(=O)CC#N
InChI:   InChI=1/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.36376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.062 g/mol  logS: 0.15433  SlogP: -0.015316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700713  Sterimol/B1: 2.11407  Sterimol/B2: 2.37494  Sterimol/B3: 2.37517
  Sterimol/B4: 3.81245  Sterimol/L: 8.58627 
 
 Surface and Volume Properties
  Accessible surface: 230.376  Positive charged surface: 130.298  Negative charged surface: 100.078  Volume: 74.25
  Hydrophobic surface: 49.7421  Hydrophilic surface: 180.6339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00010929
ACROSORGANICS-ZINC01687016