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ACROSORGANICS-ZINC01069844

 MMsINC code: MMs00008460
Type: Neutral
Formula: C4H4N4
SMILES:   [nH]1nc(N)c(c1)C#N
InChI:   InChI=1/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.104 g/mol  logS: -0.20399  SlogP: -0.136416  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.60758e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09779  Sterimol/B3: 3.92854
  Sterimol/B4: 4.39903  Sterimol/L: 7.68411 
 
 Surface and Volume Properties
  Accessible surface: 269.759  Positive charged surface: 157.552  Negative charged surface: 112.207  Volume: 98.25
  Hydrophobic surface: 26.3059  Hydrophilic surface: 243.4531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.