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MDPI-ZINC03847053

 MMsINC code: MMs02180500
Type: Neutral
Formula: C16H14N6
SMILES:   n1(c2C=CN3N=C4N(N=C3c2cc1)C=Cc1n(ccc14)C)C
InChI:   InChI=1/C16H14N6/c1-19-7-3-11-13(19)5-9-21-15(11)17-22-10-6-14-12(16(22)18-21)4-8-20(14)2/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.33 g/mol  logS: -1.59196  SlogP: 2.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147092  Sterimol/B1: 2.52287  Sterimol/B2: 2.76759  Sterimol/B3: 3.85253
  Sterimol/B4: 4.78901  Sterimol/L: 16.821 
 
 Surface and Volume Properties
  Accessible surface: 520.617  Positive charged surface: 323.305  Negative charged surface: 197.313  Volume: 275.75
  Hydrophobic surface: 439.155  Hydrophilic surface: 81.462
 
 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.