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PUBCHEM-ZINC03715989

 MMsINC code: MMs03055287
Type: Neutral
Formula: C17H13N3
SMILES:   [nH]1nc(N)cc1-c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C17H13N3/c18-16-10-15(19-20-16)17-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17/h1-10H,(H3,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.312 g/mol  logS: -6.004  SlogP: 3.9653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349918  Sterimol/B1: 2.44625  Sterimol/B2: 3.13813  Sterimol/B3: 3.23687
  Sterimol/B4: 9.12627  Sterimol/L: 12.8773 
 
 Surface and Volume Properties
  Accessible surface: 477.063  Positive charged surface: 257.068  Negative charged surface: 198.416  Volume: 254
  Hydrophobic surface: 347.022  Hydrophilic surface: 130.041
 
 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.