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NCID-ZINC01723343

 MMsINC code: MMs02347625
Type: Neutral
Formula: C21H17N3
SMILES:   n1nn(Cc2ccccc2)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H17N3/c1-4-10-17(11-5-1)16-24-21(19-14-8-3-9-15-19)20(22-23-24)18-12-6-2-7-13-18/h1-15H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.388 g/mol  logS: -5.79345  SlogP: 4.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164483  Sterimol/B1: 2.32576  Sterimol/B2: 4.02337  Sterimol/B3: 5.70075
  Sterimol/B4: 6.92376  Sterimol/L: 14.5738 
 
 Surface and Volume Properties
  Accessible surface: 552.013  Positive charged surface: 305.073  Negative charged surface: 246.94  Volume: 317.75
  Hydrophobic surface: 503.99  Hydrophilic surface: 48.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.