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ENAMINE-ZINC05264905

 MMsINC code: MMs01605153
Type: Neutral
Formula: C16H10ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(O)c-2n1NC(=O)c1c-2cccc1
InChI:   InChI=1/C16H10ClN3O2/c17-10-7-5-9(6-8-10)14-18-16(22)13-11-3-1-2-4-12(11)15(21)19-20(13)14/h1-8,22H,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.728 g/mol  logS: -6.05444  SlogP: 3.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849579  Sterimol/B1: 2.40521  Sterimol/B2: 2.5212  Sterimol/B3: 4.55726
  Sterimol/B4: 5.40899  Sterimol/L: 16.2577 
 
 Surface and Volume Properties
  Accessible surface: 501.553  Positive charged surface: 226.121  Negative charged surface: 275.432  Volume: 266.125
  Hydrophobic surface: 367.189  Hydrophilic surface: 134.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.