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OTAVA-ZINC05607776

 MMsINC code: MMs02604569
Type: Neutral
Formula: C13H5Cl2N3O2
SMILES:   Clc1cc(Cl)cc2c1Oc1nc(N)c(cc1C2=O)C#N
InChI:   InChI=1/C13H5Cl2N3O2/c14-6-2-7-10(19)8-1-5(4-16)12(17)18-13(8)20-11(7)9(15)3-6/h1-3H,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.108 g/mol  logS: -4.91141  SlogP: 3.17898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428992  Sterimol/B1: 2.3803  Sterimol/B2: 2.42261  Sterimol/B3: 3.15161
  Sterimol/B4: 6.55191  Sterimol/L: 15.0779 
 
 Surface and Volume Properties
  Accessible surface: 468.563  Positive charged surface: 187.425  Negative charged surface: 281.138  Volume: 239.25
  Hydrophobic surface: 262.698  Hydrophilic surface: 205.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.