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APOLLO-ZINC00081227

 MMsINC code: MMs00042433
Type: Neutral
Formula: C7H5Cl2N2+
SMILES:   Clc1cc2[nH]c[nH+]c2cc1Cl
InChI:   InChI=1/C7H4Cl2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)/p+1

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Potential Energy
Epot(MMFF94)=18.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.037 g/mol  logS: -3.24877  SlogP: 2.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.59633e-09  Sterimol/B1: 2.09711  Sterimol/B2: 2.0972  Sterimol/B3: 2.56701
  Sterimol/B4: 5.46313  Sterimol/L: 10.5693 
 
 Surface and Volume Properties
  Accessible surface: 332.901  Positive charged surface: 172.357  Negative charged surface: 160.544  Volume: 153.25
  Hydrophobic surface: 224.431  Hydrophilic surface: 108.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00042434
APOLLO-ZINC00081227