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ENAMINE-ZINC05119693

 MMsINC code: MMs01589105
Type: Neutral
Formula: C15H10Cl2N4
SMILES:   Clc1cc(ccc1Cl)\C=N\Nc1nncc2c1cccc2
InChI:   InChI=1/C15H10Cl2N4/c16-13-6-5-10(7-14(13)17)8-18-20-15-12-4-2-1-3-11(12)9-19-21-15/h1-9H,(H,20,21)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.179 g/mol  logS: -5.39931  SlogP: 4.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.71929e-07  Sterimol/B1: 2.09732  Sterimol/B2: 2.10257  Sterimol/B3: 3.50399
  Sterimol/B4: 5.82315  Sterimol/L: 17.5984 
 
 Surface and Volume Properties
  Accessible surface: 538.941  Positive charged surface: 234.483  Negative charged surface: 293.387  Volume: 275.5
  Hydrophobic surface: 453.945  Hydrophilic surface: 84.996
 
 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.