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PUBCHEM-ZINC04678441

 MMsINC code: MMs03153804
Type: Neutral
Formula: C19H15Cl2N3O
SMILES:   Clc1cc(ccc1Cl)-c1nc2n(C=C(N2C)c2ccc(OC)cc2)c1
InChI:   InChI=1/C19H15Cl2N3O/c1-23-18(12-3-6-14(25-2)7-4-12)11-24-10-17(22-19(23)24)13-5-8-15(20)16(21)9-13/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.255 g/mol  logS: -6.58126  SlogP: 5.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171285  Sterimol/B1: 2.06765  Sterimol/B2: 2.43177  Sterimol/B3: 3.57733
  Sterimol/B4: 6.58672  Sterimol/L: 21.0754 
 
 Surface and Volume Properties
  Accessible surface: 608.353  Positive charged surface: 329.899  Negative charged surface: 278.454  Volume: 335.375
  Hydrophobic surface: 560.271  Hydrophilic surface: 48.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.