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KEYORGANICS-ZINC01393371

 MMsINC code: MMs02101341
Type: Neutral
Formula: C16H11N6+
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)C=1n2ncc(c2N=CC=1)C#N
InChI:   InChI=1/C16H10N6/c17-9-13-10-20-22-15(5-6-19-16(13)22)12-1-3-14(4-2-12)21-8-7-18-11-21/h1-8,10-11H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.306 g/mol  logS: -3.31977  SlogP: 1.78197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391049  Sterimol/B1: 2.26943  Sterimol/B2: 3.20712  Sterimol/B3: 3.57583
  Sterimol/B4: 5.88526  Sterimol/L: 17.5474 
 
 Surface and Volume Properties
  Accessible surface: 519.645  Positive charged surface: 362.842  Negative charged surface: 156.803  Volume: 274.25
  Hydrophobic surface: 278.796  Hydrophilic surface: 240.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02101342
KEYORGANICS-ZINC01393371