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ALFAAESAR-ZINC00360882

 MMsINC code: MMs00020812
Type: Neutral
Formula: C10H8N4
SMILES:   n1n(c(N)c(c1)C#N)-c1ccccc1
InChI:   InChI=1/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.202 g/mol  logS: -1.92186  SlogP: 1.32618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295223  Sterimol/B1: 2.46022  Sterimol/B2: 2.5584  Sterimol/B3: 3.45741
  Sterimol/B4: 4.0276  Sterimol/L: 13.1184 
 
 Surface and Volume Properties
  Accessible surface: 381.597  Positive charged surface: 207.913  Negative charged surface: 173.685  Volume: 177.375
  Hydrophobic surface: 247.844  Hydrophilic surface: 133.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.