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PUBCHEM-ZINC06095070

 MMsINC code: MMs03541143
Type: Neutral
Formula: C20H14N4
SMILES:   [nH]1c2-c3[nH]c(\C=C\C4=N\C(=C/5\N=C(\C=C/c1cc2)C=C\5)\C=C4)
cc3
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/h1-12,21,23H/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)=103.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.36 g/mol  logS: -4.84722  SlogP: 4.283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00674563  Sterimol/B1: 2.25223  Sterimol/B2: 2.42116  Sterimol/B3: 5.22566
  Sterimol/B4: 6.5548  Sterimol/L: 12.7697 
 
 Surface and Volume Properties
  Accessible surface: 501.725  Positive charged surface: 252.184  Negative charged surface: 249.541  Volume: 300.875
  Hydrophobic surface: 471.506  Hydrophilic surface: 30.219
 
 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.