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ENAMINE-ZINC03214899

 MMsINC code: MMs01309201
Type: Neutral
Formula: C15H13N4+
SMILES:   [nH+]1c2c([nH]c1/C(/C#N)=C\1/N(C=CC=C/1)C)cccc2
InChI:   InChI=1/C15H12N4/c1-19-9-5-4-8-14(19)11(10-16)15-17-12-6-2-3-7-13(12)18-15/h2-9H,1H3,(H,17,18)/p+1/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.297 g/mol  logS: -3.36902  SlogP: 2.23198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810022  Sterimol/B1: 2.18568  Sterimol/B2: 2.60532  Sterimol/B3: 4.57592
  Sterimol/B4: 7.28715  Sterimol/L: 14.2818 
 
 Surface and Volume Properties
  Accessible surface: 476.122  Positive charged surface: 284.645  Negative charged surface: 191.477  Volume: 249.75
  Hydrophobic surface: 361.585  Hydrophilic surface: 114.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01309202
ENAMINE-ZINC03214899