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PUBCHEM-ZINC05845716

 MMsINC code: MMs03413464
Type: Neutral
Formula: C20H16N4
SMILES:   [nH]1c2C=C3N=C(CC3)C=c3[nH]c(=CC4=NC(C=C4)=Cc1cc2)cc3
InChI:   InChI=1/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,22-23H,7-8H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -3.78856  SlogP: 2.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106119  Sterimol/B1: 2.2484  Sterimol/B2: 2.3623  Sterimol/B3: 2.69664
  Sterimol/B4: 10.635  Sterimol/L: 13.0445 
 
 Surface and Volume Properties
  Accessible surface: 521.47  Positive charged surface: 290.979  Negative charged surface: 230.491  Volume: 303.625
  Hydrophobic surface: 495.75  Hydrophilic surface: 25.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.