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ENAMINE-ZINC03044768

 MMsINC code: MMs01289208
Type: Neutral
Formula: C14H12Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(=O)NNC(=C)c1oc(cc1)C
InChI:   InChI=1/C14H12Cl2N2O2/c1-8-3-6-13(20-8)9(2)17-18-14(19)11-5-4-10(15)7-12(11)16/h3-7,17H,2H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.168 g/mol  logS: -5.09152  SlogP: 3.80012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00278692  Sterimol/B1: 2.10199  Sterimol/B2: 2.51207  Sterimol/B3: 3.53081
  Sterimol/B4: 6.16818  Sterimol/L: 17.7903 
 
 Surface and Volume Properties
  Accessible surface: 535.417  Positive charged surface: 220.627  Negative charged surface: 314.79  Volume: 269
  Hydrophobic surface: 442.781  Hydrophilic surface: 92.636
 
 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.