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PUBCHEM-ZINC02522158

 MMsINC code: MMs02893251
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1cc(-n2ncc(C(=O)c3ccc(cc3)C)c2N)ccc1
InChI:   InChI=1/C17H14ClN3O/c1-11-5-7-12(8-6-11)16(22)15-10-20-21(17(15)19)14-4-2-3-13(18)9-14/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -4.85195  SlogP: 3.64732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124134  Sterimol/B1: 2.662  Sterimol/B2: 2.75934  Sterimol/B3: 3.23172
  Sterimol/B4: 5.05265  Sterimol/L: 17.4907 
 
 Surface and Volume Properties
  Accessible surface: 543.734  Positive charged surface: 262.648  Negative charged surface: 281.085  Volume: 287.875
  Hydrophobic surface: 461.142  Hydrophilic surface: 82.592
 
 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.