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OAKWOOD-ZINC02538878

 MMsINC code: MMs02545547
Type: Neutral
Formula: C5H5N3
SMILES:   n1n(ccc1)CC#N
InChI:   InChI=1/C5H5N3/c6-2-5-8-4-1-3-7-8/h1,3-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.116 g/mol  logS: -0.0923  SlogP: 0.673084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091894  Sterimol/B1: 2.87787  Sterimol/B2: 3.0928  Sterimol/B3: 3.17167
  Sterimol/B4: 3.59318  Sterimol/L: 9.3123 
 
 Surface and Volume Properties
  Accessible surface: 282.199  Positive charged surface: 173.488  Negative charged surface: 108.711  Volume: 108
  Hydrophobic surface: 156.342  Hydrophilic surface: 125.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.