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IBS-ZINC05386455

 MMsINC code: MMs01944997
Type: Neutral
Formula: C14H14ClN4+
SMILES:   ClC1=Nc2[nH+]c(cn2N=C1C)-c1ccc(cc1)CC
InChI:   InChI=1/C14H13ClN4/c1-3-10-4-6-11(7-5-10)12-8-19-14(16-12)17-13(15)9(2)18-19/h4-8H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.747 g/mol  logS: -5.8159  SlogP: 3.03797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231652  Sterimol/B1: 2.29316  Sterimol/B2: 3.09375  Sterimol/B3: 3.69563
  Sterimol/B4: 4.51998  Sterimol/L: 16.7537 
 
 Surface and Volume Properties
  Accessible surface: 503.938  Positive charged surface: 297.645  Negative charged surface: 206.293  Volume: 258.125
  Hydrophobic surface: 311.678  Hydrophilic surface: 192.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01944998
IBS-ZINC05386455