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PUBCHEM-ZINC05845723

 MMsINC code: MMs03413472
Type: Neutral
Formula: C20H14N4
SMILES:   [nH]1c2=CC3=N\C(=C/C4=N\C(=C/c5[nH]c(C=c1cc2)cc5)\C=C4)\C=C3
InChI:   InChI=1/C20H14N4/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/h1-12,21-22H/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)=91.4676 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: 0.0100417  Sterimol/B1: 2.16268  Sterimol/B2: 2.76828  Sterimol/B3: 3.09283
  Sterimol/B4: 10.1469  Sterimol/L: 13.2457 
 
 Surface and Volume Properties
  Accessible surface: 512.871  Positive charged surface: 259.466  Negative charged surface: 253.405  Volume: 301
  Hydrophobic surface: 488.518  Hydrophilic surface: 24.353
 
 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.