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APOLLO-ZINC00163063

 MMsINC code: MMs00046977
Type: Tautomer
Formula: C10H11Cl2N3+2
SMILES:   Clc1nc(Cl)cc(c1)C[N+]1(C=C[NH+]=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/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.125 g/mol  logS: -2.28242  SlogP: 1.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32045  Sterimol/B1: 2.69048  Sterimol/B2: 4.14801  Sterimol/B3: 4.99047
  Sterimol/B4: 5.15469  Sterimol/L: 11.0921 
 
 Surface and Volume Properties
  Accessible surface: 429.438  Positive charged surface: 252.088  Negative charged surface: 177.35  Volume: 215.875
  Hydrophobic surface: 335.895  Hydrophilic surface: 93.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00046976
APOLLO-ZINC00163063