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ENAMINE-ZINC03187868

 MMsINC code: MMs01300027
Type: Neutral
Formula: C14H15N4+
SMILES:   [nH+]1c2n(nc(c2c(N)cc1C)C)-c1ccccc1
InChI:   InChI=1/C14H14N4/c1-9-8-12(15)13-10(2)17-18(14(13)16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.302 g/mol  logS: -3.68766  SlogP: 2.03864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303998  Sterimol/B1: 1.969  Sterimol/B2: 2.37775  Sterimol/B3: 3.03795
  Sterimol/B4: 9.1854  Sterimol/L: 13.5098 
 
 Surface and Volume Properties
  Accessible surface: 466.757  Positive charged surface: 296.185  Negative charged surface: 165.715  Volume: 241.625
  Hydrophobic surface: 395.359  Hydrophilic surface: 71.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01300028
ENAMINE-ZINC03187868