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CHEMBRIDGE-ZINC00440512

 MMsINC code: MMs00615956
Type: Neutral
Formula: C16H12Cl2N3+
SMILES:   Clc1cc(Cl)ccc1\C=N\c1cc(ccc1)-c1[nH+]c[nH]c1
InChI:   InChI=1/C16H11Cl2N3/c17-13-5-4-12(15(18)7-13)8-20-14-3-1-2-11(6-14)16-9-19-10-21-16/h1-10H,(H,19,21)/p+1/b20-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.199 g/mol  logS: -5.75321  SlogP: 4.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441197  Sterimol/B1: 2.56529  Sterimol/B2: 3.63371  Sterimol/B3: 3.99839
  Sterimol/B4: 7.35654  Sterimol/L: 17.8569 
 
 Surface and Volume Properties
  Accessible surface: 547.421  Positive charged surface: 311.776  Negative charged surface: 235.646  Volume: 284.625
  Hydrophobic surface: 420.909  Hydrophilic surface: 126.512
 
 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


MMs00615957
CHEMBRIDGE-ZINC00440512