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IBS-ZINC00504355

 MMsINC code: MMs01742285
Type: Neutral
Formula: C5H7N3
SMILES:   N\1CCC/C/1=N\C#N
InChI:   InChI=1/C5H7N3/c6-4-8-5-2-1-3-7-5/h1-3H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: -0.52374  SlogP: 0.249384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123539  Sterimol/B1: 2.61925  Sterimol/B2: 2.64453  Sterimol/B3: 3.30998
  Sterimol/B4: 3.57144  Sterimol/L: 9.69406 
 
 Surface and Volume Properties
  Accessible surface: 287.749  Positive charged surface: 202.307  Negative charged surface: 85.4411  Volume: 111.875
  Hydrophobic surface: 141.012  Hydrophilic surface: 146.737
 
 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.