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PUBCHEM-ZINC00182047

 MMsINC code: MMs02637089
Type: Neutral
Formula: C14H13N3
SMILES:   [nH]1nc2cc(NCc3ccccc3)ccc2c1
InChI:   InChI=1/C14H13N3/c1-2-4-11(5-3-1)9-15-13-7-6-12-10-16-17-14(12)8-13/h1-8,10,15H,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -3.23196  SlogP: 3.4414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611194  Sterimol/B1: 3.30451  Sterimol/B2: 3.61702  Sterimol/B3: 3.62068
  Sterimol/B4: 4.40956  Sterimol/L: 15.4855 
 
 Surface and Volume Properties
  Accessible surface: 463.474  Positive charged surface: 261.034  Negative charged surface: 196.493  Volume: 225.25
  Hydrophobic surface: 345.146  Hydrophilic surface: 118.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.