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NCID-ZINC01414335

 MMsINC code: MMs02218555
Type: Neutral
Formula: C4H3N3O
SMILES:   Oc1[nH]cnc1C#N
InChI:   InChI=1/C4H3N3O/c5-1-3-4(8)7-2-6-3/h2,8H,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.088 g/mol  logS: -0.44226  SlogP: -0.013016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156031  Sterimol/B1: 2.097  Sterimol/B2: 2.31175  Sterimol/B3: 2.43869
  Sterimol/B4: 4.47922  Sterimol/L: 9.06446 
 
 Surface and Volume Properties
  Accessible surface: 262.46  Positive charged surface: 161.369  Negative charged surface: 101.091  Volume: 94
  Hydrophobic surface: 73.2387  Hydrophilic surface: 189.2213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.