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MAYBRIDGE-ZINC00152208

 MMsINC code: MMs02142011
Type: Neutral
Formula: C15H15ClN3+
SMILES:   Clc1ccccc1Nc1[nH+]c2n(c1)C=CC(=C2)CC
InChI:   InChI=1/C15H14ClN3/c1-2-11-7-8-19-10-14(18-15(19)9-11)17-13-6-4-3-5-12(13)16/h3-10,17H,2H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.759 g/mol  logS: -4.10282  SlogP: 3.9769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040457  Sterimol/B1: 2.69053  Sterimol/B2: 2.9966  Sterimol/B3: 3.88783
  Sterimol/B4: 5.86194  Sterimol/L: 15.627 
 
 Surface and Volume Properties
  Accessible surface: 521.33  Positive charged surface: 330.821  Negative charged surface: 190.51  Volume: 266.125
  Hydrophobic surface: 415.577  Hydrophilic surface: 105.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02142012
MAYBRIDGE-ZINC00152208