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IBS-ZINC05322999

 MMsINC code: MMs01938902
Type: Tautomer
Formula: C13H12Cl2N2
SMILES:   Clc1cccc(Cl)c1CNCc1cccnc1
InChI:   InChI=1/C13H12Cl2N2/c14-12-4-1-5-13(15)11(12)9-17-8-10-3-2-6-16-7-10/h1-7,17H,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.159 g/mol  logS: -3.10372  SlogP: 4.211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112449  Sterimol/B1: 2.31645  Sterimol/B2: 4.43111  Sterimol/B3: 4.6415
  Sterimol/B4: 5.01319  Sterimol/L: 13.9983 
 
 Surface and Volume Properties
  Accessible surface: 473.963  Positive charged surface: 251.571  Negative charged surface: 222.392  Volume: 242.125
  Hydrophobic surface: 437.694  Hydrophilic surface: 36.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01938901
IBS-ZINC05322999