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PUBCHEM-ZINC00404576

 MMsINC code: MMs02676671
Type: Neutral
Formula: C7H6N4
SMILES:   [nH]1cc(CC#N)c(C#N)c1N
InChI:   InChI=1/C7H6N4/c8-2-1-5-4-11-7(10)6(5)3-9/h4,11H,1,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.153 g/mol  logS: -0.62357  SlogP: 0.534638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930333  Sterimol/B1: 2.41315  Sterimol/B2: 2.45603  Sterimol/B3: 3.92617
  Sterimol/B4: 6.68748  Sterimol/L: 10.0966 
 
 Surface and Volume Properties
  Accessible surface: 333.818  Positive charged surface: 184.076  Negative charged surface: 149.742  Volume: 141.25
  Hydrophobic surface: 73.6912  Hydrophilic surface: 260.1268
 
 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: no related molecules available.