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KEYORGANICS-ZINC01384982

 MMsINC code: MMs02095618
Type: Neutral
Formula: C13H10Cl2N3+
SMILES:   Clc1cc2[nH+]c(n(c2cc1)C)-c1ccc(Cl)nc1
InChI:   InChI=1/C13H9Cl2N3/c1-18-11-4-3-9(14)6-10(11)17-13(18)8-2-5-12(15)16-7-8/h2-7H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.15 g/mol  logS: -4.88156  SlogP: 3.7204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547019  Sterimol/B1: 2.06166  Sterimol/B2: 2.72018  Sterimol/B3: 3.56308
  Sterimol/B4: 6.39897  Sterimol/L: 15.921 
 
 Surface and Volume Properties
  Accessible surface: 467.276  Positive charged surface: 235.874  Negative charged surface: 231.401  Volume: 243.25
  Hydrophobic surface: 385.167  Hydrophilic surface: 82.109
 
 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


MMs02095619
KEYORGANICS-ZINC01384982