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PUBCHEM-ZINC00656826

 MMsINC code: MMs02721739
Type: Neutral
Formula: C17H15ClN4O3
SMILES:   ClC=1C=Cc2n(C=1)c(C(=O)N\N=C\c1cc(OC)c(O)cc1)c(n2)C
InChI:   InChI=1/C17H15ClN4O3/c1-10-16(22-9-12(18)4-6-15(22)20-10)17(24)21-19-8-11-3-5-13(23)14(7-11)25-2/h3-9,23H,1-2H3,(H,21,24)/b19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.785 g/mol  logS: -3.75456  SlogP: 2.84252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797573  Sterimol/B1: 2.28501  Sterimol/B2: 2.7564  Sterimol/B3: 5.44856
  Sterimol/B4: 8.75779  Sterimol/L: 17.1993 
 
 Surface and Volume Properties
  Accessible surface: 622.683  Positive charged surface: 354.601  Negative charged surface: 268.082  Volume: 319.25
  Hydrophobic surface: 474.049  Hydrophilic surface: 148.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02721740
PUBCHEM-ZINC00656826