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MDPI-ZINC03847135

 MMsINC code: MMs02180577
Type: Neutral
Formula: C20H14N4
SMILES:   [nH]1c2=C3N=C(\C=C\c4[nH]c(C5=N\C(=C/C=c1cc2)\C=C5)cc4)C=C3
InChI:   InChI=1/C20H14N4/c1-2-14-6-10-19(22-14)20-12-8-16(24-20)4-3-15-7-11-18(23-15)17-9-5-13(1)21-17/h1-12,21,24H/b2-1-,4-3-,13-1-,14-2-,15-3-,16-4-,18-17-,20-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.36 g/mol  logS: -4.53054  SlogP: 2.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00420427  Sterimol/B1: 2.2289  Sterimol/B2: 2.25126  Sterimol/B3: 5.0418
  Sterimol/B4: 6.96971  Sterimol/L: 12.899 
 
 Surface and Volume Properties
  Accessible surface: 507.451  Positive charged surface: 252.622  Negative charged surface: 254.829  Volume: 298.875
  Hydrophobic surface: 464.294  Hydrophilic surface: 43.157
 
 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.