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PUBCHEM-ZINC02522160

 MMsINC code: MMs02893253
Type: Neutral
Formula: C16H11Cl2N3O
SMILES:   Clc1cc(-n2ncc(C(=O)c3ccc(Cl)cc3)c2N)ccc1
InChI:   InChI=1/C16H11Cl2N3O/c17-11-6-4-10(5-7-11)15(22)14-9-20-21(16(14)19)13-3-1-2-12(18)8-13/h1-9H,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.19 g/mol  logS: -5.11232  SlogP: 3.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299517  Sterimol/B1: 2.12269  Sterimol/B2: 2.30849  Sterimol/B3: 4.21447
  Sterimol/B4: 5.44177  Sterimol/L: 17.4994 
 
 Surface and Volume Properties
  Accessible surface: 535.895  Positive charged surface: 212.462  Negative charged surface: 323.432  Volume: 285
  Hydrophobic surface: 452.436  Hydrophilic surface: 83.459
 
 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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Ions/Tautomers related molecules: no related molecules available.