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KEYORGANICS-ZINC04050584

 MMsINC code: MMs02118894
Type: Neutral
Formula: C13H13ClN3+
SMILES:   Clc1ccc(cc1)/C(=[NH+]\C)/Nc1cccnc1
InChI:   InChI=1/C13H12ClN3/c1-15-13(10-4-6-11(14)7-5-10)17-12-3-2-8-16-9-12/h2-9H,1H3,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.721 g/mol  logS: -2.9014  SlogP: 1.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11549  Sterimol/B1: 2.41943  Sterimol/B2: 3.34524  Sterimol/B3: 4.15013
  Sterimol/B4: 6.65644  Sterimol/L: 15.2961 
 
 Surface and Volume Properties
  Accessible surface: 473.172  Positive charged surface: 302.741  Negative charged surface: 170.431  Volume: 240
  Hydrophobic surface: 400.334  Hydrophilic surface: 72.838
 
 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


MMs02118895
KEYORGANICS-ZINC04050584