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ASINEX-ZINC00349171

 MMsINC code: MMs00122238
Type: Neutral
Formula: C20H16N4+2
SMILES:   [nH+]1c2c([nH]c1-c1ccccc1-c1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C20H14N4/c1-2-8-14(20-23-17-11-5-6-12-18(17)24-20)13(7-1)19-21-15-9-3-4-10-16(15)22-19/h1-12H,(H,21,22)(H,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -7.54682  SlogP: 3.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1339  Sterimol/B1: 2.42959  Sterimol/B2: 3.70345  Sterimol/B3: 3.79662
  Sterimol/B4: 10.1045  Sterimol/L: 12.9919 
 
 Surface and Volume Properties
  Accessible surface: 558.447  Positive charged surface: 346.499  Negative charged surface: 211.949  Volume: 307.5
  Hydrophobic surface: 463.559  Hydrophilic surface: 94.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00122239
ASINEX-ZINC00349171