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AURORAFEINCHEMIE-ZINC00111222

 MMsINC code: MMs00445867
Type: Neutral
Formula: C10H7N3
SMILES:   n1c2c(cc(C#N)c1N)cccc2
InChI:   InChI=1/C10H7N3/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.187 g/mol  logS: -2.35649  SlogP: 1.68868  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24296e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0984  Sterimol/B3: 3.3667
  Sterimol/B4: 4.62559  Sterimol/L: 11.4211 
 
 Surface and Volume Properties
  Accessible surface: 356.782  Positive charged surface: 190.688  Negative charged surface: 160.558  Volume: 164.875
  Hydrophobic surface: 199.988  Hydrophilic surface: 156.794
 
 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


MMs00445868
AURORAFEINCHEMIE-ZINC00111222