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PUBCHEM-ZINC04678514

 MMsINC code: MMs03153855
Type: Neutral
Formula: C19H15Cl2N3O
SMILES:   Clc1cc(ccc1Cl)-c1nc2n(C=C(N2C)c2cc(OC)ccc2)c1
InChI:   InChI=1/C19H15Cl2N3O/c1-23-18(13-4-3-5-14(8-13)25-2)11-24-10-17(22-19(23)24)12-6-7-15(20)16(21)9-12/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.988 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: 0.0211614  Sterimol/B1: 2.05554  Sterimol/B2: 2.27095  Sterimol/B3: 3.62198
  Sterimol/B4: 6.29781  Sterimol/L: 20.0293 
 
 Surface and Volume Properties
  Accessible surface: 608.616  Positive charged surface: 332.003  Negative charged surface: 276.613  Volume: 334.5
  Hydrophobic surface: 560.188  Hydrophilic surface: 48.428
 
 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.