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KEYORGANICS-ZINC03069897

 MMsINC code: MMs02112060
Type: Neutral
Formula: C13H8Cl2N4O
SMILES:   Clc1cc(Cl)ccc1C(=O)c1cc([nH]c1)-c1[nH]ncn1
InChI:   InChI=1/C13H8Cl2N4O/c14-8-1-2-9(10(15)4-8)12(20)7-3-11(16-5-7)13-17-6-18-19-13/h1-6,16H,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.14 g/mol  logS: -4.62245  SlogP: 3.3376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630571  Sterimol/B1: 2.35273  Sterimol/B2: 3.69327  Sterimol/B3: 3.88205
  Sterimol/B4: 5.67495  Sterimol/L: 16.6496 
 
 Surface and Volume Properties
  Accessible surface: 493.284  Positive charged surface: 214.826  Negative charged surface: 278.457  Volume: 253.875
  Hydrophobic surface: 321.09  Hydrophilic surface: 172.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.