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PUBCHEM-ZINC01715010

 MMsINC code: MMs02819209
Type: Neutral
Formula: C7H6N6
SMILES:   n1cnc2nn(C)c(c2c1N)C#N
InChI:   InChI=1/C7H6N6/c1-13-4(2-8)5-6(9)10-3-11-7(5)12-13/h3H,1H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.167 g/mol  logS: -1.76496  SlogP: 0.176384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157733  Sterimol/B1: 2.0972  Sterimol/B2: 2.51305  Sterimol/B3: 3.54177
  Sterimol/B4: 5.42481  Sterimol/L: 10.0582 
 
 Surface and Volume Properties
  Accessible surface: 343.663  Positive charged surface: 225.256  Negative charged surface: 112.376  Volume: 152.75
  Hydrophobic surface: 115.848  Hydrophilic surface: 227.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.