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MAYBRIDGE-ZINC00116247

 MMsINC code: MMs02134321
Type: Neutral
Formula: C8H7N5
SMILES:   n1n(C)c(NC=C(C#N)C#N)cc1
InChI:   InChI=1/C8H7N5/c1-13-8(2-3-12-13)11-6-7(4-9)5-10/h2-3,6,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.179 g/mol  logS: -0.85955  SlogP: 1.12227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129429  Sterimol/B1: 2.09735  Sterimol/B2: 2.51303  Sterimol/B3: 2.85735
  Sterimol/B4: 6.04046  Sterimol/L: 11.8355 
 
 Surface and Volume Properties
  Accessible surface: 383.842  Positive charged surface: 223.148  Negative charged surface: 160.695  Volume: 168.25
  Hydrophobic surface: 203.891  Hydrophilic surface: 179.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.