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PUBCHEM-ZINC01442799

 MMsINC code: MMs02806107
Type: Neutral
Formula: C15H12N2
SMILES:   NC(=N)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C15H12N2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H3,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.275 g/mol  logS: -5.59352  SlogP: 3.27707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000434626  Sterimol/B1: 2.10291  Sterimol/B2: 2.13472  Sterimol/B3: 3.50555
  Sterimol/B4: 7.23297  Sterimol/L: 12.01 
 
 Surface and Volume Properties
  Accessible surface: 421.574  Positive charged surface: 223.169  Negative charged surface: 176.263  Volume: 222.5
  Hydrophobic surface: 318.288  Hydrophilic surface: 103.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.