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KEYORGANICS-ZINC01383368

 MMsINC code: MMs02094643
Type: Neutral
Formula: C12H8Cl2N3+
SMILES:   Clc1cc2[nH]c([nH+]c2cc1)-c1ccc(Cl)nc1
InChI:   InChI=1/C12H7Cl2N3/c13-8-2-3-9-10(5-8)17-12(16-9)7-1-4-11(14)15-6-7/h1-6H,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.123 g/mol  logS: -4.98755  SlogP: 3.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145398  Sterimol/B1: 2.31573  Sterimol/B2: 2.74216  Sterimol/B3: 3.29654
  Sterimol/B4: 4.63762  Sterimol/L: 15.911 
 
 Surface and Volume Properties
  Accessible surface: 454.118  Positive charged surface: 209.544  Negative charged surface: 244.573  Volume: 225
  Hydrophobic surface: 363.664  Hydrophilic surface: 90.454
 
 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


MMs02094644
KEYORGANICS-ZINC01383368