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ACROSORGANICS-ZINC00090751

 MMsINC code: MMs00003922
Type: Neutral
Formula: C5H2N4
SMILES:   [nH]1cnc(C#N)c1C#N
InChI:   InChI=1/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.099 g/mol  logS: -0.9968  SlogP: 0.153068  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00521e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09785  Sterimol/B3: 3.02314
  Sterimol/B4: 5.18335  Sterimol/L: 9.01069 
 
 Surface and Volume Properties
  Accessible surface: 282.959  Positive charged surface: 157.805  Negative charged surface: 125.154  Volume: 107.75
  Hydrophobic surface: 68.4811  Hydrophilic surface: 214.4779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00003923
ACROSORGANICS-ZINC00090751