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PUBCHEM-ZINC02522148

 MMsINC code: MMs02893246
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccc(-n2ncc(C(=O)c3ccc(OC)cc3)c2N)cc1
InChI:   InChI=1/C17H14ClN3O2/c1-23-14-8-2-11(3-9-14)16(22)15-10-20-21(17(15)19)13-6-4-12(18)5-7-13/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.525 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: 0.0112599  Sterimol/B1: 2.59228  Sterimol/B2: 2.60286  Sterimol/B3: 2.6704
  Sterimol/B4: 6.11489  Sterimol/L: 19.1293 
 
 Surface and Volume Properties
  Accessible surface: 554.443  Positive charged surface: 293.357  Negative charged surface: 261.086  Volume: 294.875
  Hydrophobic surface: 459.167  Hydrophilic surface: 95.276
 
 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.