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ACROSORGANICS-ZINC01577672

 MMsINC code: MMs00009473
Type: Neutral
Formula: C4H6N2
SMILES:   [nH]1ccnc1C
InChI:   InChI=1/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.33139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 82.106 g/mol  logS: 0.01861  SlogP: 0.71812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417336  Sterimol/B1: 2.09778  Sterimol/B2: 2.51197  Sterimol/B3: 2.88195
  Sterimol/B4: 3.31623  Sterimol/L: 7.93848 
 
 Surface and Volume Properties
  Accessible surface: 249.489  Positive charged surface: 177.036  Negative charged surface: 72.4533  Volume: 87.25
  Hydrophobic surface: 178.107  Hydrophilic surface: 71.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00009474
ACROSORGANICS-ZINC01577672