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APOLLO-ZINC00153129

 MMsINC code: MMs00043937
Type: Neutral
Formula: C9H5Cl2N3O
SMILES:   Clc1cc(Oc2nnc(Cl)cc2)cnc1
InChI:   InChI=1/C9H5Cl2N3O/c10-6-3-7(5-12-4-6)15-9-2-1-8(11)13-14-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.065 g/mol  logS: -2.73523  SlogP: 2.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898345  Sterimol/B1: 2.47441  Sterimol/B2: 2.92285  Sterimol/B3: 3.98625
  Sterimol/B4: 5.16652  Sterimol/L: 12.683 
 
 Surface and Volume Properties
  Accessible surface: 415.634  Positive charged surface: 171.721  Negative charged surface: 243.912  Volume: 192
  Hydrophobic surface: 352.785  Hydrophilic surface: 62.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.