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PUBCHEM-ZINC02522159

 MMsINC code: MMs02893252
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1cc(-n2ncc(C(=O)c3ccc(OC)cc3)c2N)ccc1
InChI:   InChI=1/C17H14ClN3O2/c1-23-14-7-5-11(6-8-14)16(22)15-10-20-21(17(15)19)13-4-2-3-12(18)9-13/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.42841  SlogP: 3.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116178  Sterimol/B1: 2.64134  Sterimol/B2: 2.73689  Sterimol/B3: 2.78008
  Sterimol/B4: 6.08793  Sterimol/L: 17.9554 
 
 Surface and Volume Properties
  Accessible surface: 552.877  Positive charged surface: 292.333  Negative charged surface: 260.544  Volume: 294.25
  Hydrophobic surface: 460.045  Hydrophilic surface: 92.832
 
 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.