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OTAVA-ZINC04422783

 MMsINC code: MMs02583845
Type: Neutral
Formula: C18H16ClN5O2
SMILES:   Clc1ccccc1COc1cc(ccc1)\C=N\NC1=NC(=O)NN=C1C
InChI:   InChI=1/C18H16ClN5O2/c1-12-17(21-18(25)24-22-12)23-20-10-13-5-4-7-15(9-13)26-11-14-6-2-3-8-16(14)19/h2-10H,11H2,1H3,(H2,21,23,24,25)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.812 g/mol  logS: -5.34036  SlogP: 3.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00261673  Sterimol/B1: 2.25909  Sterimol/B2: 2.37232  Sterimol/B3: 2.51174
  Sterimol/B4: 7.49498  Sterimol/L: 20.2647 
 
 Surface and Volume Properties
  Accessible surface: 635.699  Positive charged surface: 335.809  Negative charged surface: 299.889  Volume: 330
  Hydrophobic surface: 459.162  Hydrophilic surface: 176.537
 
 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: no related molecules available.