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ACROSORGANICS-ZINC01868299

 MMsINC code: MMs00012186
Type: Neutral
Formula: C5H4N2
SMILES:   [nH]1cccc1C#N
InChI:   InChI=1/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.101 g/mol  logS: -0.33195  SlogP: 0.886384  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.20983e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09881  Sterimol/B3: 2.95056
  Sterimol/B4: 4.01563  Sterimol/L: 9.00222 
 
 Surface and Volume Properties
  Accessible surface: 256.788  Positive charged surface: 128.856  Negative charged surface: 127.932  Volume: 93.25
  Hydrophobic surface: 120.854  Hydrophilic surface: 135.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.