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SIAL-ZINC00390859

 MMsINC code: MMs03912018
Type: Neutral
Formula: C17H14N2
SMILES:   n1nc(cc(c1-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C17H14N2/c1-13-12-16(14-8-4-2-5-9-14)17(19-18-13)15-10-6-3-7-11-15/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.313 g/mol  logS: -5.25451  SlogP: 4.11902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858774  Sterimol/B1: 3.06045  Sterimol/B2: 3.30496  Sterimol/B3: 4.57941
  Sterimol/B4: 6.53462  Sterimol/L: 12.8664 
 
 Surface and Volume Properties
  Accessible surface: 467.829  Positive charged surface: 258.592  Negative charged surface: 202.232  Volume: 253.75
  Hydrophobic surface: 428.322  Hydrophilic surface: 39.507
 
 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.