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KEYORGANICS-ZINC01385152

 MMsINC code: MMs02095759
Type: Tautomer
Formula: C9H9ClN3+
SMILES:   Clc1ncc(cc1)Cn1cc[nH+]c1
InChI:   InChI=1/C9H8ClN3/c10-9-2-1-8(5-12-9)6-13-4-3-11-7-13/h1-5,7H,6H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.645 g/mol  logS: -1.41403  SlogP: 1.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185821  Sterimol/B1: 2.9779  Sterimol/B2: 3.01028  Sterimol/B3: 4.09541
  Sterimol/B4: 4.75101  Sterimol/L: 12.5801 
 
 Surface and Volume Properties
  Accessible surface: 384.799  Positive charged surface: 262.353  Negative charged surface: 122.446  Volume: 180.25
  Hydrophobic surface: 256.558  Hydrophilic surface: 128.241
 
 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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Parent related molecule:


MMs02095758
KEYORGANICS-ZINC01385152