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PUBCHEM-ZINC05940016

 MMsINC code: MMs03453773
Type: Neutral
Formula: C12H9N3
SMILES:   n1nc2c(cc1N)ccc1c2cccc1
InChI:   InChI=1/C12H9N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-7H,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.225 g/mol  logS: -3.87626  SlogP: 2.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.12462e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10023  Sterimol/B3: 3.76807
  Sterimol/B4: 4.73769  Sterimol/L: 12.8298 
 
 Surface and Volume Properties
  Accessible surface: 384.25  Positive charged surface: 198.536  Negative charged surface: 169.107  Volume: 187
  Hydrophobic surface: 265.236  Hydrophilic surface: 119.014
 
 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.