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MDPI-ZINC00331123

 MMsINC code: MMs02175594
Type: Neutral
Formula: C9H3N3
SMILES:   N#Cc1cc(cc(c1)C#N)C#N
InChI:   InChI=1/C9H3N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.144 g/mol  logS: -2.43767  SlogP: 1.30165  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.86157e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09941  Sterimol/B3: 4.78141
  Sterimol/B4: 5.74158  Sterimol/L: 10.516 
 
 Surface and Volume Properties
  Accessible surface: 345.797  Positive charged surface: 151.377  Negative charged surface: 194.42  Volume: 147
  Hydrophobic surface: 109.736  Hydrophilic surface: 236.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.