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NCID-ZINC01615402

 MMsINC code: MMs02265070
Type: Neutral
Formula: C7H3Cl3N2O
SMILES:   Clc1cc(Cl)c2oc(nc2c1Cl)N
InChI:   InChI=1/C7H3Cl3N2O/c8-2-1-3(9)6-5(4(2)10)12-7(11)13-6/h1H,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.473 g/mol  logS: -4.54038  SlogP: 3.3702  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.30602e-07  Sterimol/B1: 2.09723  Sterimol/B2: 2.09812  Sterimol/B3: 4.44503
  Sterimol/B4: 5.89727  Sterimol/L: 11.3739 
 
 Surface and Volume Properties
  Accessible surface: 371.557  Positive charged surface: 131.112  Negative charged surface: 240.445  Volume: 169.125
  Hydrophobic surface: 253.023  Hydrophilic surface: 118.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.