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ACROSORGANICS-ZINC00404097

 MMsINC code: MMs00007647
Type: Neutral
Formula: C7H7ClN2O
SMILES:   Clc1ccc(cc1N)C(=O)N
InChI:   InChI=1/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.599 g/mol  logS: -2.09217  SlogP: 1.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.45607e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09835  Sterimol/B3: 3.16884
  Sterimol/B4: 5.00322  Sterimol/L: 10.7097 
 
 Surface and Volume Properties
  Accessible surface: 325.664  Positive charged surface: 163.724  Negative charged surface: 161.94  Volume: 145.625
  Hydrophobic surface: 172.294  Hydrophilic surface: 153.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.