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NCID-ZINC01755382

 MMsINC code: MMs02364323
Type: Neutral
Formula: C5H4N2O
SMILES:   On1cccc1C#N
InChI:   InChI=1/C5H4N2O/c6-4-5-2-1-3-7(5)8/h1-3,8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.20866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.1 g/mol  logS: 0.05359  SlogP: 0.597084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161086  Sterimol/B1: 2.12786  Sterimol/B2: 2.22263  Sterimol/B3: 3.33804
  Sterimol/B4: 4.32501  Sterimol/L: 9.15751 
 
 Surface and Volume Properties
  Accessible surface: 273.741  Positive charged surface: 128.606  Negative charged surface: 145.135  Volume: 102.25
  Hydrophobic surface: 117.271  Hydrophilic surface: 156.47
 
 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.