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APOLLO-ZINC00163063

 MMsINC code: MMs00046976
Type: Neutral
Formula: C10H10Cl2N3+
SMILES:   Clc1nc(Cl)cc(c1)C[N+]1(C=CN=C1)C
InChI:   InChI=1/C10H10Cl2N3/c1-15(3-2-13-7-15)6-8-4-9(11)14-10(12)5-8/h2-5,7H,6H2,1H3/q+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.117 g/mol  logS: -2.30681  SlogP: 3.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253667  Sterimol/B1: 2.96255  Sterimol/B2: 4.42307  Sterimol/B3: 4.44177
  Sterimol/B4: 4.82802  Sterimol/L: 10.7813 
 
 Surface and Volume Properties
  Accessible surface: 411.901  Positive charged surface: 218.158  Negative charged surface: 193.743  Volume: 210.625
  Hydrophobic surface: 327.144  Hydrophilic surface: 84.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00046977
APOLLO-ZINC00163063