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IFLAB-ZINC04123460

MMsINC code: MMs02019406

Type: Tautomer
Formula: C20H18N4
SMILES:   [nH]1c2c(cccc2)c(C(Nc2ncccc2)c2ncccc2)c1C
InChI:   InChI=1/C20H18N4/c1-14-19(15-8-2-3-9-16(15)23-14)20(17-10-4-6-12-21-17)24-18-11-5-7-13-22-18/h2-13,20,23H,1H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -3.26833  SlogP: 4.56332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320837  Sterimol/B1: 2.137  Sterimol/B2: 5.17655  Sterimol/B3: 5.49099
  Sterimol/B4: 7.23244  Sterimol/L: 14.5943 
 
 Surface and Volume Properties
  Accessible surface: 562.486  Positive charged surface: 347.904  Negative charged surface: 209.299  Volume: 313.75
  Hydrophobic surface: 508.346  Hydrophilic surface: 54.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02019405
IFLAB-ZINC04123460