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ACROSORGANICS-ZINC01845529

 MMsINC code: MMs00012002
Type: Neutral
Formula: C4H6N2
SMILES:   n1n(ccc1)C
InChI:   InChI=1/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 82.106 g/mol  logS: 0.28507  SlogP: 0.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423013  Sterimol/B1: 2.09747  Sterimol/B2: 2.51298  Sterimol/B3: 3.05433
  Sterimol/B4: 3.62413  Sterimol/L: 7.87346 
 
 Surface and Volume Properties
  Accessible surface: 250.706  Positive charged surface: 185.821  Negative charged surface: 64.8849  Volume: 88.25
  Hydrophobic surface: 208.411  Hydrophilic surface: 42.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.